Showing NP-Card for (+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+ (NP0036790)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:52:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036790 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CHEMBL2063151 belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+ is found in Bambusa emeiensis and Sinocalamus aff inis. It was first documented in 2012 (Xiong, L., et al.). Based on a literature review very few articles have been published on CHEMBL2063151. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)Mrv1652306202121523D 77 81 0 0 0 0 999 V2000 -5.6212 2.1778 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 0.6872 -2.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3574 0.4825 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 0.1148 -2.3306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1649 -1.4004 -2.7007 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8370 -1.8961 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -3.0435 -2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -0.7458 -1.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1881 0.1947 -1.0816 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9445 -0.2228 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4160 -1.5558 0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 1.5662 -0.8254 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2843 1.4780 0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1671 0.5013 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4263 1.1566 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 0.3078 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9541 -0.8638 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -1.7491 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.7966 -1.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8134 -0.9383 -0.6849 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1949 -1.6988 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9956 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -0.0027 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 1.2981 1.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8860 1.5638 0.8831 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0994 2.6737 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.1387 2.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6080 -0.2680 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 1.1008 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -1.3672 2.1851 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8773 -1.6664 3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -2.5989 1.9959 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9284 -2.3418 0.9228 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9602 2.7519 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6332 2.5850 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 2.3549 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1487 0.1472 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 0.9650 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 -0.5795 -3.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3652 0.9074 -3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 0.6450 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -1.5351 -3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -1.9492 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -0.2980 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.4272 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.1117 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -1.7618 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 2.2555 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 2.0335 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 1.2106 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 2.4991 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 1.1841 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 2.1998 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.6476 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 0.0566 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.5486 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -1.4878 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -2.8453 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.0452 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -2.4943 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -2.1954 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 2.1545 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 1.3197 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.8598 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 3.4382 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 0.6277 4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -0.3953 4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.1201 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 0.9351 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 1.9889 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 1.3380 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 -1.1329 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 -2.4211 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -3.4612 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -2.8842 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.4141 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -3.1600 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 12 9 1 0 0 0 0 8 9 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 16 1 0 0 0 0 17 16 1 0 0 0 0 27 23 1 0 0 0 0 9 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 22 33 1 0 0 0 0 30 31 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 1 0 0 0 25 26 1 0 0 0 0 17 18 2 0 0 0 0 16 55 1 1 0 0 0 16 14 1 0 0 0 0 20 21 1 1 0 0 0 20 19 1 0 0 0 0 9 10 1 1 0 0 0 19 18 1 0 0 0 0 4 2 1 0 0 0 0 20 14 1 0 0 0 0 6 7 2 0 0 0 0 32 30 1 0 0 0 0 8 44 1 6 0 0 0 32 33 1 0 0 0 0 14 15 1 6 0 0 0 30 27 1 0 0 0 0 27 29 1 0 0 0 0 22 17 1 0 0 0 0 10 11 1 0 0 0 0 20 8 1 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 2 3 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 30 72 1 6 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 6 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 18 56 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 4 41 1 6 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 31 73 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 26 65 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 2 37 1 1 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 11 47 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 M END 3D MOL for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)RDKit 3D 77 81 0 0 0 0 0 0 0 0999 V2000 -5.6212 2.1778 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 0.6872 -2.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3574 0.4825 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 0.1148 -2.3306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1649 -1.4004 -2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -1.8961 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -3.0435 -2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -0.7458 -1.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1881 0.1947 -1.0816 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9445 -0.2228 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -1.5558 0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 1.5662 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 1.4780 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 0.5013 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4263 1.1566 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 0.3078 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9541 -0.8638 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -1.7491 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.7966 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -0.9383 -0.6849 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1949 -1.6988 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9956 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -0.0027 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 1.2981 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 1.5638 0.8831 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0994 2.6737 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.1387 2.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6080 -0.2680 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 1.1008 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -1.3672 2.1851 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8773 -1.6664 3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -2.5989 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.3418 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 2.7519 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6332 2.5850 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 2.3549 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1487 0.1472 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 0.9650 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 -0.5795 -3.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3652 0.9074 -3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 0.6450 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -1.5351 -3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -1.9492 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -0.2980 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.4272 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.1117 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -1.7618 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 2.2555 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 2.0335 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 1.2106 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 2.4991 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 1.1841 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 2.1998 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.6476 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 0.0566 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.5486 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -1.4878 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -2.8453 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.0452 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -2.4943 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -2.1954 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 2.1545 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 1.3197 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.8598 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 3.4382 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 0.6277 4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -0.3953 4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.1201 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 0.9351 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 1.9889 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 1.3380 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 -1.1329 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 -2.4211 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -3.4612 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -2.8842 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.4141 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -3.1600 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 12 9 1 0 8 9 1 0 23 24 1 0 24 25 1 0 25 16 1 0 17 16 1 0 27 23 1 0 9 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 22 33 1 0 30 31 1 0 22 23 2 0 27 28 1 1 25 26 1 0 17 18 2 0 16 55 1 1 16 14 1 0 20 21 1 1 20 19 1 0 9 10 1 1 19 18 1 0 4 2 1 0 20 14 1 0 6 7 2 0 32 30 1 0 8 44 1 6 32 33 1 0 14 15 1 6 30 27 1 0 27 29 1 0 22 17 1 0 10 11 1 0 20 8 1 0 2 1 1 0 14 13 1 0 2 3 1 0 32 74 1 0 32 75 1 0 30 72 1 6 33 76 1 0 33 77 1 0 24 62 1 0 24 63 1 0 25 64 1 6 19 57 1 0 19 58 1 0 18 56 1 0 13 50 1 0 13 51 1 0 12 48 1 0 12 49 1 0 4 41 1 6 5 42 1 0 5 43 1 0 31 73 1 0 28 66 1 0 28 67 1 0 28 68 1 0 26 65 1 0 21 59 1 0 21 60 1 0 21 61 1 0 10 45 1 0 10 46 1 0 2 37 1 1 15 52 1 0 15 53 1 0 15 54 1 0 29 69 1 0 29 70 1 0 29 71 1 0 11 47 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 38 1 0 3 39 1 0 3 40 1 0 M END 3D SDF for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)Mrv1652306202121523D 77 81 0 0 0 0 999 V2000 -5.6212 2.1778 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 0.6872 -2.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3574 0.4825 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 0.1148 -2.3306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1649 -1.4004 -2.7007 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8370 -1.8961 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -3.0435 -2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -0.7458 -1.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1881 0.1947 -1.0816 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9445 -0.2228 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4160 -1.5558 0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 1.5662 -0.8254 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2843 1.4780 0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1671 0.5013 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4263 1.1566 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 0.3078 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9541 -0.8638 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -1.7491 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.7966 -1.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8134 -0.9383 -0.6849 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1949 -1.6988 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9956 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -0.0027 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 1.2981 1.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8860 1.5638 0.8831 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0994 2.6737 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.1387 2.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6080 -0.2680 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 1.1008 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -1.3672 2.1851 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8773 -1.6664 3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -2.5989 1.9959 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9284 -2.3418 0.9228 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9602 2.7519 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6332 2.5850 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 2.3549 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1487 0.1472 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 0.9650 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 -0.5795 -3.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3652 0.9074 -3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 0.6450 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -1.5351 -3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -1.9492 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -0.2980 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.4272 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.1117 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -1.7618 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 2.2555 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 2.0335 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 1.2106 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 2.4991 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 1.1841 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 2.1998 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.6476 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 0.0566 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.5486 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -1.4878 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -2.8453 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.0452 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -2.4943 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -2.1954 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 2.1545 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 1.3197 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.8598 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 3.4382 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 0.6277 4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -0.3953 4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.1201 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 0.9351 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 1.9889 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 1.3380 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 -1.1329 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 -2.4211 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -3.4612 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -2.8842 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.4141 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -3.1600 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 12 9 1 0 0 0 0 8 9 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 16 1 0 0 0 0 17 16 1 0 0 0 0 27 23 1 0 0 0 0 9 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 22 33 1 0 0 0 0 30 31 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 1 0 0 0 25 26 1 0 0 0 0 17 18 2 0 0 0 0 16 55 1 1 0 0 0 16 14 1 0 0 0 0 20 21 1 1 0 0 0 20 19 1 0 0 0 0 9 10 1 1 0 0 0 19 18 1 0 0 0 0 4 2 1 0 0 0 0 20 14 1 0 0 0 0 6 7 2 0 0 0 0 32 30 1 0 0 0 0 8 44 1 6 0 0 0 32 33 1 0 0 0 0 14 15 1 6 0 0 0 30 27 1 0 0 0 0 27 29 1 0 0 0 0 22 17 1 0 0 0 0 10 11 1 0 0 0 0 20 8 1 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 2 3 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 30 72 1 6 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 6 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 18 56 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 4 41 1 6 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 31 73 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 26 65 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 2 37 1 1 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 11 47 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 M END > <DATABASE_ID> NP0036790 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H44O4/c1-16(2)19-13-22(32)25-28(6)10-9-18-17-7-8-23(33)26(3,4)20(17)14-21(31)24(18)27(28,5)11-12-29(19,25)15-30/h9,16,19,21,23-25,30-31,33H,7-8,10-15H2,1-6H3/t19-,21-,23-,24-,25+,27-,28+,29+/m0/s1 > <INCHI_KEY> TXMNDMNAVIQEEQ-GJBPHGMYSA-N > <FORMULA> C29H44O4 > <MOLECULAR_WEIGHT> 456.667 > <EXACT_MASS> 456.323959897 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 54.17261681485195 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5R,6S,9R,10R,17S,21S)-17,21-dihydroxy-5-(hydroxymethyl)-2,10,18,18-tetramethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-dien-8-one > <ALOGPS_LOGP> 4.18 > <JCHEM_LOGP> 3.1280418876666665 > <ALOGPS_LOGS> -4.67 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.452429085240425 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.075048617531394 > <JCHEM_PKA_STRONGEST_BASIC> -0.36148303187109077 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 132.1236 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5R,6S,9R,10R,17S,21S)-17,21-dihydroxy-5-(hydroxymethyl)-6-isopropyl-2,10,18,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-dien-8-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)RDKit 3D 77 81 0 0 0 0 0 0 0 0999 V2000 -5.6212 2.1778 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 0.6872 -2.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3574 0.4825 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 0.1148 -2.3306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1649 -1.4004 -2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -1.8961 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -3.0435 -2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -0.7458 -1.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1881 0.1947 -1.0816 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9445 -0.2228 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -1.5558 0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 1.5662 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 1.4780 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 0.5013 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4263 1.1566 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 0.3078 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9541 -0.8638 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -1.7491 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.7966 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -0.9383 -0.6849 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1949 -1.6988 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.9956 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -0.0027 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 1.2981 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 1.5638 0.8831 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0994 2.6737 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.1387 2.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6080 -0.2680 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 1.1008 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -1.3672 2.1851 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8773 -1.6664 3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -2.5989 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.3418 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 2.7519 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6332 2.5850 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 2.3549 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1487 0.1472 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 0.9650 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 -0.5795 -3.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3652 0.9074 -3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 0.6450 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -1.5351 -3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -1.9492 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -0.2980 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.4272 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.1117 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -1.7618 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 2.2555 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 2.0335 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 1.2106 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 2.4991 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 1.1841 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 2.1998 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.6476 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 0.0566 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.5486 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -1.4878 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -2.8453 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.0452 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -2.4943 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -2.1954 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 2.1545 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 1.3197 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.8598 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 3.4382 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 0.6277 4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -0.3953 4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.1201 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 0.9351 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 1.9889 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 1.3380 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 -1.1329 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 -2.4211 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -3.4612 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -2.8842 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.4141 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -3.1600 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 12 9 1 0 8 9 1 0 23 24 1 0 24 25 1 0 25 16 1 0 17 16 1 0 27 23 1 0 9 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 22 33 1 0 30 31 1 0 22 23 2 0 27 28 1 1 25 26 1 0 17 18 2 0 16 55 1 1 16 14 1 0 20 21 1 1 20 19 1 0 9 10 1 1 19 18 1 0 4 2 1 0 20 14 1 0 6 7 2 0 32 30 1 0 8 44 1 6 32 33 1 0 14 15 1 6 30 27 1 0 27 29 1 0 22 17 1 0 10 11 1 0 20 8 1 0 2 1 1 0 14 13 1 0 2 3 1 0 32 74 1 0 32 75 1 0 30 72 1 6 33 76 1 0 33 77 1 0 24 62 1 0 24 63 1 0 25 64 1 6 19 57 1 0 19 58 1 0 18 56 1 0 13 50 1 0 13 51 1 0 12 48 1 0 12 49 1 0 4 41 1 6 5 42 1 0 5 43 1 0 31 73 1 0 28 66 1 0 28 67 1 0 28 68 1 0 26 65 1 0 21 59 1 0 21 60 1 0 21 61 1 0 10 45 1 0 10 46 1 0 2 37 1 1 15 52 1 0 15 53 1 0 15 54 1 0 29 69 1 0 29 70 1 0 29 71 1 0 11 47 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 38 1 0 3 39 1 0 3 40 1 0 M END PDB for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -5.621 2.178 -1.884 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.593 0.687 -2.228 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.357 0.483 -3.546 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.153 0.115 -2.331 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.165 -1.400 -2.701 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.837 -1.896 -2.170 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.433 -3.043 -2.296 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.050 -0.746 -1.589 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.188 0.195 -1.082 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.945 -0.223 0.212 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.416 -1.556 0.161 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.533 1.566 -0.825 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.284 1.478 0.091 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.167 0.501 -0.407 0.00 0.00 C+0 HETATM 15 C UNK 0 0.426 1.157 -1.702 0.00 0.00 C+0 HETATM 16 C UNK 0 1.019 0.308 0.641 0.00 0.00 C+0 HETATM 17 C UNK 0 1.954 -0.864 0.262 0.00 0.00 C+0 HETATM 18 C UNK 0 1.600 -1.749 -0.698 0.00 0.00 C+0 HETATM 19 C UNK 0 0.265 -1.797 -1.397 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.813 -0.938 -0.685 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.195 -1.699 0.618 0.00 0.00 C+0 HETATM 22 C UNK 0 3.225 -0.996 1.013 0.00 0.00 C+0 HETATM 23 C UNK 0 3.698 -0.003 1.807 0.00 0.00 C+0 HETATM 24 C UNK 0 2.941 1.298 1.960 0.00 0.00 C+0 HETATM 25 C UNK 0 1.886 1.564 0.883 0.00 0.00 C+0 HETATM 26 O UNK 0 1.099 2.674 1.318 0.00 0.00 O+0 HETATM 27 C UNK 0 4.997 -0.139 2.646 0.00 0.00 C+0 HETATM 28 C UNK 0 4.608 -0.268 4.138 0.00 0.00 C+0 HETATM 29 C UNK 0 5.914 1.101 2.505 0.00 0.00 C+0 HETATM 30 C UNK 0 5.841 -1.367 2.185 0.00 0.00 C+0 HETATM 31 O UNK 0 6.877 -1.666 3.122 0.00 0.00 O+0 HETATM 32 C UNK 0 4.975 -2.599 1.996 0.00 0.00 C+0 HETATM 33 C UNK 0 3.928 -2.342 0.923 0.00 0.00 C+0 HETATM 34 H UNK 0 -4.960 2.752 -2.542 0.00 0.00 H+0 HETATM 35 H UNK 0 -6.633 2.585 -1.987 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.324 2.355 -0.849 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.149 0.147 -1.452 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.841 0.965 -4.383 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.474 -0.580 -3.783 0.00 0.00 H+0 HETATM 40 H UNK 0 -7.365 0.907 -3.482 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.659 0.645 -3.160 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.199 -1.535 -3.786 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.981 -1.949 -2.225 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.658 -0.298 -2.515 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.810 0.427 0.376 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.338 -0.112 1.109 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.809 -1.762 1.027 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.240 2.256 -0.353 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.252 2.034 -1.777 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.587 1.211 1.109 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.896 2.499 0.160 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.279 1.184 -2.535 0.00 0.00 H+0 HETATM 53 H UNK 0 0.709 2.200 -1.519 0.00 0.00 H+0 HETATM 54 H UNK 0 1.325 0.648 -2.061 0.00 0.00 H+0 HETATM 55 H UNK 0 0.553 0.057 1.605 0.00 0.00 H+0 HETATM 56 H UNK 0 2.268 -2.549 -1.006 0.00 0.00 H+0 HETATM 57 H UNK 0 0.403 -1.488 -2.440 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.056 -2.845 -1.429 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.600 -1.045 1.389 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.920 -2.494 0.417 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.338 -2.195 1.086 0.00 0.00 H+0 HETATM 62 H UNK 0 3.622 2.155 1.941 0.00 0.00 H+0 HETATM 63 H UNK 0 2.465 1.320 2.949 0.00 0.00 H+0 HETATM 64 H UNK 0 2.397 1.860 -0.041 0.00 0.00 H+0 HETATM 65 H UNK 0 1.696 3.438 1.400 0.00 0.00 H+0 HETATM 66 H UNK 0 4.088 0.628 4.497 0.00 0.00 H+0 HETATM 67 H UNK 0 5.489 -0.395 4.777 0.00 0.00 H+0 HETATM 68 H UNK 0 3.942 -1.120 4.312 0.00 0.00 H+0 HETATM 69 H UNK 0 6.886 0.935 2.984 0.00 0.00 H+0 HETATM 70 H UNK 0 5.486 1.989 2.982 0.00 0.00 H+0 HETATM 71 H UNK 0 6.099 1.338 1.451 0.00 0.00 H+0 HETATM 72 H UNK 0 6.335 -1.133 1.232 0.00 0.00 H+0 HETATM 73 H UNK 0 7.381 -2.421 2.772 0.00 0.00 H+0 HETATM 74 H UNK 0 5.592 -3.461 1.714 0.00 0.00 H+0 HETATM 75 H UNK 0 4.496 -2.884 2.941 0.00 0.00 H+0 HETATM 76 H UNK 0 4.412 -2.414 -0.060 0.00 0.00 H+0 HETATM 77 H UNK 0 3.201 -3.160 0.993 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 4 1 3 37 CONECT 3 2 38 39 40 CONECT 4 9 5 2 41 CONECT 5 4 6 42 43 CONECT 6 5 8 7 CONECT 7 6 CONECT 8 9 6 44 20 CONECT 9 12 8 4 10 CONECT 10 9 11 45 46 CONECT 11 10 47 CONECT 12 13 9 48 49 CONECT 13 12 14 50 51 CONECT 14 16 20 15 13 CONECT 15 14 52 53 54 CONECT 16 25 17 55 14 CONECT 17 16 18 22 CONECT 18 17 19 56 CONECT 19 20 18 57 58 CONECT 20 21 19 14 8 CONECT 21 20 59 60 61 CONECT 22 33 23 17 CONECT 23 24 27 22 CONECT 24 23 25 62 63 CONECT 25 24 16 26 64 CONECT 26 25 65 CONECT 27 23 28 30 29 CONECT 28 27 66 67 68 CONECT 29 27 69 70 71 CONECT 30 31 32 27 72 CONECT 31 30 73 CONECT 32 30 33 74 75 CONECT 33 22 32 76 77 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 8 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 12 CONECT 49 12 CONECT 50 13 CONECT 51 13 CONECT 52 15 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 21 CONECT 60 21 CONECT 61 21 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 28 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 29 CONECT 72 30 CONECT 73 31 CONECT 74 32 CONECT 75 32 CONECT 76 33 CONECT 77 33 MASTER 0 0 0 0 0 0 0 0 77 0 162 0 END 3D PDB for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)SMILES for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] INCHI for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)InChI=1S/C29H44O4/c1-16(2)19-13-22(32)25-28(6)10-9-18-17-7-8-23(33)26(3,4)20(17)14-21(31)24(18)27(28,5)11-12-29(19,25)15-30/h9,16,19,21,23-25,30-31,33H,7-8,10-15H2,1-6H3/t19-,21-,23-,24-,25+,27-,28+,29+/m0/s1 Structure for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+)3D Structure for NP0036790 ((+)-(3S,7S,8S,13R,14S,17R,18R,21S)-25-norfern-5(10),9(11)-diene-19-oxo-3,+) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H44O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.6670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.32396 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,5R,6S,9R,10R,17S,21S)-17,21-dihydroxy-5-(hydroxymethyl)-2,10,18,18-tetramethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-dien-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,5R,6S,9R,10R,17S,21S)-17,21-dihydroxy-5-(hydroxymethyl)-6-isopropyl-2,10,18,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-dien-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C(=O)C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H44O4/c1-16(2)19-13-22(32)25-28(6)10-9-18-17-7-8-23(33)26(3,4)20(17)14-21(31)24(18)27(28,5)11-12-29(19,25)15-30/h9,16,19,21,23-25,30-31,33H,7-8,10-15H2,1-6H3/t19-,21-,23-,24-,25+,27-,28+,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TXMNDMNAVIQEEQ-GJBPHGMYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Oxosteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oxosteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homopolycyclic 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 | 28519946 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 60155760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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