Showing NP-Card for (-)-Coriarioside B (NP0081567)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 02:34:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 02:34:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0081567 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Coriarioside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-Coriarioside B is found in Albizia coriaria . It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0081567 ((-)-Coriarioside B)Mrv1652304292204342D 153165 0 0 1 0 999 V2000 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2645 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9289 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9289 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8645 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6895 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1020 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6895 -6.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8645 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1020 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9270 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3395 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9270 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1645 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5770 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4020 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8145 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6395 -8.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6395 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4645 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6395 -7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5770 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1020 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3056 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7486 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0551 2.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3770 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 1 6 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 6 0 0 0 23 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 34 37 1 1 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 42 44 1 1 0 0 0 41 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 52 56 1 6 0 0 0 48 57 1 0 0 0 0 40 58 1 1 0 0 0 39 59 1 6 0 0 0 34 60 1 6 0 0 0 30 61 1 0 0 0 0 22 62 1 6 0 0 0 21 63 1 1 0 0 0 16 64 1 1 0 0 0 12 65 1 0 0 0 0 3 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 2 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 68 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 76 75 1 1 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 76 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 80 84 1 6 0 0 0 85 84 1 6 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 85 90 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 92 97 1 0 0 0 0 96 98 1 1 0 0 0 98 99 1 0 0 0 0 95100 1 6 0 0 0 94101 1 1 0 0 0 93102 1 6 0 0 0 89103 1 6 0 0 0 88104 1 1 0 0 0 87105 1 6 0 0 0 105106 1 0 0 0 0 107106 1 6 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 107112 1 0 0 0 0 111113 1 6 0 0 0 110114 1 6 0 0 0 109115 1 6 0 0 0 108116 1 1 0 0 0 77117 1 6 0 0 0 73118 1 6 0 0 0 68119 1 1 0 0 0 66120 1 1 0 0 0 3121 1 6 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 124123 1 6 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 124129 1 0 0 0 0 128130 1 6 0 0 0 130131 1 0 0 0 0 127132 1 1 0 0 0 126133 1 6 0 0 0 125134 1 1 0 0 0 135134 1 1 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 135140 1 0 0 0 0 140141 1 6 0 0 0 139142 1 6 0 0 0 138143 1 1 0 0 0 144143 1 6 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 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1 0 134295 1 0 135296 1 0 135297 1 0 135298 1 0 120281 1 6 122282 1 6 124283 1 6 125284 1 0 125285 1 0 126286 1 0 127287 1 1 128288 1 0 129289 1 6 130290 1 0 131291 1 1 132292 1 0 118279 1 6 119280 1 0 116277 1 6 117278 1 0 114275 1 1 115276 1 0 112273 1 6 113274 1 0 110271 1 6 111272 1 0 M END 3D SDF for NP0081567 ((-)-Coriarioside B)Mrv1652304292204342D 153165 0 0 1 0 999 V2000 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2645 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 -5.3033 0.0000 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0 0 0 25.8770 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6395 -7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5770 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1020 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3056 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 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76 75 1 1 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 76 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 80 84 1 6 0 0 0 85 84 1 6 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 85 90 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 92 97 1 0 0 0 0 96 98 1 1 0 0 0 98 99 1 0 0 0 0 95100 1 6 0 0 0 94101 1 1 0 0 0 93102 1 6 0 0 0 89103 1 6 0 0 0 88104 1 1 0 0 0 87105 1 6 0 0 0 105106 1 0 0 0 0 107106 1 6 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 107112 1 0 0 0 0 111113 1 6 0 0 0 110114 1 6 0 0 0 109115 1 6 0 0 0 108116 1 1 0 0 0 77117 1 6 0 0 0 73118 1 6 0 0 0 68119 1 1 0 0 0 66120 1 1 0 0 0 3121 1 6 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 124123 1 6 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 124129 1 0 0 0 0 128130 1 6 0 0 0 130131 1 0 0 0 0 127132 1 1 0 0 0 126133 1 6 0 0 0 125134 1 1 0 0 0 135134 1 1 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 135140 1 0 0 0 0 140141 1 6 0 0 0 139142 1 6 0 0 0 138143 1 1 0 0 0 144143 1 6 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 144149 1 0 0 0 0 149150 1 1 0 0 0 148151 1 6 0 0 0 147152 1 1 0 0 0 137153 1 6 0 0 0 M END > <DATABASE_ID> NP0081567 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C107H168O46/c1-21-101(15,134)34-24-27-47(5)88(131)146-82-50(8)139-95(80(128)74(82)122)153-103(17,23-3)36-26-29-48(6)89(132)147-83-51(9)140-94(81(129)75(83)123)152-102(16,22-2)35-25-28-46(4)87(130)144-63-41-107(98(133)151-97-86(71(119)67(115)57(43-109)142-97)149-92-79(127)73(121)84(52(10)138-92)148-91-76(124)65(113)55(110)44-135-91)54(39-99(63,11)12)53-30-31-60-104(18)37-33-62(100(13,14)59(104)32-38-105(60,19)106(53,20)40-61(107)111)145-96-85(150-93-78(126)70(118)66(114)56(42-108)141-93)72(120)68(116)58(143-96)45-136-90-77(125)69(117)64(112)49(7)137-90/h21-23,27-30,49-52,54-86,90-97,108-129,134H,1-3,24-26,31-45H2,4-20H3/b46-28+,47-27+,48-29+/t49-,50-,51-,52+,54+,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,90-,91+,92+,93+,94+,95+,96+,97+,101-,102-,103-,104+,105-,106-,107-/m1/s1 > <INCHI_KEY> DPEBRZLMTIDZEL-REYFYQMWSA-N > <FORMULA> C107H168O46 > <MOLECULAR_WEIGHT> 2190.475 > <EXACT_MASS> 2189.08067793 > <JCHEM_ACCEPTOR_COUNT> 42 > <JCHEM_ATOM_COUNT> 321 > <JCHEM_AVERAGE_POLARIZABILITY> 230.35258743558035 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 23 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > <ALOGPS_LOGP> 2.16 > <JCHEM_LOGP> 2.4982370240000042 > <ALOGPS_LOGS> -4.01 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.938183133697338 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.558734013785243 > <JCHEM_PKA_STRONGEST_BASIC> -3.6915747035102955 > <JCHEM_POLAR_SURFACE_AREA> 708.9400000000004 > <JCHEM_REFRACTIVITY> 529.1372999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.15e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0081567 ((-)-Coriarioside B)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 14.424 2.104 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 13.654 3.437 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.734 0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.584 -2.104 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.250 -2.874 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 22.124 -0.564 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 22.894 -1.897 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 22.124 -3.231 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 22.894 -4.565 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 24.434 -4.565 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 25.204 -3.231 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 24.434 -1.897 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 26.744 -3.231 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.204 -5.898 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 26.744 -5.898 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 27.514 -4.565 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 27.514 -7.232 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.054 -7.232 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 29.824 -8.566 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 31.364 -8.566 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 32.134 -9.899 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 33.467 -9.129 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.467 -7.589 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 32.904 -11.233 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 34.444 -11.233 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.214 -9.899 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 36.754 -9.899 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 37.524 -11.233 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 36.754 -12.567 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 35.214 -12.567 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 37.524 -13.900 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 39.064 -11.233 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 39.834 -12.567 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 39.064 -13.900 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 41.374 -12.567 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 42.144 -13.900 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 43.684 -13.900 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 44.454 -15.234 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 45.994 -15.234 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 45.994 -16.774 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 47.534 -15.234 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 48.304 -16.568 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 45.994 -13.694 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 42.144 -11.233 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 37.524 -8.566 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 34.444 -8.566 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 30.800 -10.669 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 26.744 -8.566 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 22.124 -5.898 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 20.584 -3.231 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 20.584 0.976 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 17.371 2.730 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 -6.366 0.770 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.136 -0.564 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.676 -0.564 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -9.446 0.770 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -8.676 2.104 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -7.136 2.104 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 -9.446 3.437 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -8.676 4.771 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -10.986 0.770 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.997 -2.066 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 2.104 -8.566 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 12.114 8.772 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 12.884 10.106 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 16.903 5.474 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 17.504 2.104 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 17.504 4.771 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 19.814 6.105 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 22.124 4.771 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 21.354 6.105 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 22.124 7.438 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 23.664 7.438 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 24.434 6.105 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 23.664 4.771 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 24.434 3.437 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 25.974 6.105 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 24.434 8.772 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 19.814 0.770 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 69 CONECT 3 2 4 66 121 CONECT 4 3 5 CONECT 5 4 6 9 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 65 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 19 64 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 20 CONECT 20 19 21 25 CONECT 21 20 22 63 CONECT 22 21 23 62 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 61 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 37 60 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 39 43 CONECT 39 38 40 59 CONECT 40 39 41 58 CONECT 41 40 42 45 CONECT 42 41 43 44 CONECT 43 42 38 CONECT 44 42 CONECT 45 41 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 57 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 54 56 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 CONECT 56 52 CONECT 57 48 CONECT 58 40 CONECT 59 39 CONECT 60 34 CONECT 61 30 CONECT 62 22 CONECT 63 21 CONECT 64 16 CONECT 65 12 CONECT 66 3 67 120 CONECT 67 66 68 CONECT 68 67 69 73 119 CONECT 69 68 2 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 77 CONECT 73 72 68 74 118 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 81 CONECT 77 76 72 78 117 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 84 CONECT 81 80 76 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 80 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 105 CONECT 88 87 89 104 CONECT 89 88 90 103 CONECT 90 89 85 91 CONECT 91 90 92 CONECT 92 91 93 97 CONECT 93 92 94 102 CONECT 94 93 95 101 CONECT 95 94 96 100 CONECT 96 95 97 98 CONECT 97 96 92 CONECT 98 96 99 CONECT 99 98 CONECT 100 95 CONECT 101 94 CONECT 102 93 CONECT 103 89 CONECT 104 88 CONECT 105 87 106 CONECT 106 105 107 CONECT 107 106 108 112 CONECT 108 107 109 116 CONECT 109 108 110 115 CONECT 110 109 111 114 CONECT 111 110 112 113 CONECT 112 111 107 CONECT 113 111 CONECT 114 110 CONECT 115 109 CONECT 116 108 CONECT 117 77 CONECT 118 73 CONECT 119 68 CONECT 120 66 CONECT 121 3 122 123 CONECT 122 121 CONECT 123 121 124 CONECT 124 123 125 129 CONECT 125 124 126 134 CONECT 126 125 127 133 CONECT 127 126 128 132 CONECT 128 127 129 130 CONECT 129 128 124 CONECT 130 128 131 CONECT 131 130 CONECT 132 127 CONECT 133 126 CONECT 134 125 135 CONECT 135 134 136 140 CONECT 136 135 137 CONECT 137 136 138 153 CONECT 138 137 139 143 CONECT 139 138 140 142 CONECT 140 139 135 141 CONECT 141 140 CONECT 142 139 CONECT 143 138 144 CONECT 144 143 145 149 CONECT 145 144 146 CONECT 146 145 147 CONECT 147 146 148 152 CONECT 148 147 149 151 CONECT 149 148 144 150 CONECT 150 149 CONECT 151 148 CONECT 152 147 CONECT 153 137 MASTER 0 0 0 0 0 0 0 0 153 0 330 0 END SMILES for NP0081567 ((-)-Coriarioside B)C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0081567 ((-)-Coriarioside B)InChI=1S/C107H168O46/c1-21-101(15,134)34-24-27-47(5)88(131)146-82-50(8)139-95(80(128)74(82)122)153-103(17,23-3)36-26-29-48(6)89(132)147-83-51(9)140-94(81(129)75(83)123)152-102(16,22-2)35-25-28-46(4)87(130)144-63-41-107(98(133)151-97-86(71(119)67(115)57(43-109)142-97)149-92-79(127)73(121)84(52(10)138-92)148-91-76(124)65(113)55(110)44-135-91)54(39-99(63,11)12)53-30-31-60-104(18)37-33-62(100(13,14)59(104)32-38-105(60,19)106(53,20)40-61(107)111)145-96-85(150-93-78(126)70(118)66(114)56(42-108)141-93)72(120)68(116)58(143-96)45-136-90-77(125)69(117)64(112)49(7)137-90/h21-23,27-30,49-52,54-86,90-97,108-129,134H,1-3,24-26,31-45H2,4-20H3/b46-28+,47-27+,48-29+/t49-,50-,51-,52+,54+,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,90-,91+,92+,93+,94+,95+,96+,97+,101-,102-,103-,104+,105-,106-,107-/m1/s1 3D Structure for NP0081567 ((-)-Coriarioside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C107H168O46 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2190.4750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2189.08068 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C107H168O46/c1-21-101(15,134)34-24-27-47(5)88(131)146-82-50(8)139-95(80(128)74(82)122)153-103(17,23-3)36-26-29-48(6)89(132)147-83-51(9)140-94(81(129)75(83)123)152-102(16,22-2)35-25-28-46(4)87(130)144-63-41-107(98(133)151-97-86(71(119)67(115)57(43-109)142-97)149-92-79(127)73(121)84(52(10)138-92)148-91-76(124)65(113)55(110)44-135-91)54(39-99(63,11)12)53-30-31-60-104(18)37-33-62(100(13,14)59(104)32-38-105(60,19)106(53,20)40-61(107)111)145-96-85(150-93-78(126)70(118)66(114)56(42-108)141-93)72(120)68(116)58(143-96)45-136-90-77(125)69(117)64(112)49(7)137-90/h21-23,27-30,49-52,54-86,90-97,108-129,134H,1-3,24-26,31-45H2,4-20H3/b46-28+,47-27+,48-29+/t49-,50-,51-,52+,54+,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,90-,91+,92+,93+,94+,95+,96+,97+,101-,102-,103-,104+,105-,106-,107-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DPEBRZLMTIDZEL-REYFYQMWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163103872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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