Showing NP-Card for (+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide (NP0036336)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:32:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide is found in Croton gratissimus. It was first documented in 2011 (Langat, M. K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)Mrv1652306202121323D 54 55 0 0 0 0 999 V2000 0.3318 -2.7539 5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.4387 4.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -1.2996 3.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7221 -0.2917 2.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7257 1.1269 3.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 2.2731 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 3.5979 3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.3672 0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9319 2.8689 0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0377 1.8936 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 1.5725 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 0.6484 -1.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0110 -0.4887 -0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9174 -1.5347 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -2.3482 -1.1149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1859 -2.0313 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -3.8568 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -1.7634 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -1.1218 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -0.9111 3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -0.2047 4.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 2.3337 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 2.2969 -2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 3.0913 -0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -3.0566 5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -3.4638 4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -2.7597 6.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.2671 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.6352 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -0.3298 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.1907 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 4.1188 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 3.4818 4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.2338 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 3.0509 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 1.4176 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 3.8213 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 1.5157 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.2528 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.2151 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 -1.0042 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -0.0466 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -2.0798 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -2.3416 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -2.5532 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -0.9590 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -4.2563 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -4.3947 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -4.0888 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.5097 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -0.7797 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -0.8750 5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 0.6771 4.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 0.1390 4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 15 17 1 0 0 0 0 6 7 1 0 0 0 0 14 18 2 0 0 0 0 6 8 1 0 0 0 0 19 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 11 22 1 0 0 0 0 20 3 1 0 0 0 0 9 24 1 0 0 0 0 24 22 1 0 0 0 0 22 23 2 0 0 0 0 12 11 1 0 0 0 0 20 21 1 0 0 0 0 14 15 1 0 0 0 0 3 2 1 0 0 0 0 11 10 2 0 0 0 0 2 1 1 0 0 0 0 19 51 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 18 50 1 0 0 0 0 15 43 1 6 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 3 28 1 6 0 0 0 10 38 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 1 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 M END 3D MOL for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)RDKit 3D 54 55 0 0 0 0 0 0 0 0999 V2000 0.3318 -2.7539 5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.4387 4.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -1.2996 3.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7221 -0.2917 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 1.1269 3.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 2.2731 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 3.5979 3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.3672 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 2.8689 0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0377 1.8936 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 1.5725 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 0.6484 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.4887 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 -1.5347 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -2.3482 -1.1149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1859 -2.0313 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -3.8568 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -1.7634 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -1.1218 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -0.9111 3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -0.2047 4.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 2.3337 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 2.2969 -2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 3.0913 -0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -3.0566 5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -3.4638 4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -2.7597 6.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.2671 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.6352 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -0.3298 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.1907 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 4.1188 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 3.4818 4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.2338 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 3.0509 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 1.4176 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 3.8213 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 1.5157 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.2528 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.2151 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 -1.0042 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -0.0466 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -2.0798 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -2.3416 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -2.5532 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -0.9590 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -4.2563 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -4.3947 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -4.0888 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.5097 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -0.7797 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -0.8750 5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 0.6771 4.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 0.1390 4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 3 4 1 0 15 16 1 0 4 5 1 0 12 13 1 0 5 6 2 0 15 17 1 0 6 7 1 0 14 18 2 0 6 8 1 0 19 20 2 0 8 9 1 0 9 10 1 0 18 19 1 0 11 22 1 0 20 3 1 0 9 24 1 0 24 22 1 0 22 23 2 0 12 11 1 0 20 21 1 0 14 15 1 0 3 2 1 0 11 10 2 0 2 1 1 0 19 51 1 0 12 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 18 50 1 0 15 43 1 6 16 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 17 49 1 0 3 28 1 6 10 38 1 0 4 29 1 0 4 30 1 0 5 31 1 0 7 32 1 0 7 33 1 0 7 34 1 0 8 35 1 0 8 36 1 0 9 37 1 1 21 52 1 0 21 53 1 0 21 54 1 0 1 25 1 0 1 26 1 0 1 27 1 0 M END 3D SDF for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)Mrv1652306202121323D 54 55 0 0 0 0 999 V2000 0.3318 -2.7539 5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.4387 4.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -1.2996 3.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7221 -0.2917 2.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7257 1.1269 3.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 2.2731 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 3.5979 3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.3672 0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9319 2.8689 0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0377 1.8936 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 1.5725 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 0.6484 -1.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0110 -0.4887 -0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9174 -1.5347 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -2.3482 -1.1149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1859 -2.0313 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -3.8568 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -1.7634 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -1.1218 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -0.9111 3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -0.2047 4.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 2.3337 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 2.2969 -2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 3.0913 -0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -3.0566 5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -3.4638 4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -2.7597 6.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.2671 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.6352 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -0.3298 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.1907 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 4.1188 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 3.4818 4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.2338 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 3.0509 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 1.4176 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 3.8213 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 1.5157 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.2528 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.2151 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 -1.0042 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -0.0466 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -2.0798 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -2.3416 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -2.5532 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -0.9590 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -4.2563 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -4.3947 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -4.0888 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.5097 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -0.7797 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -0.8750 5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 0.6771 4.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 0.1390 4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 15 17 1 0 0 0 0 6 7 1 0 0 0 0 14 18 2 0 0 0 0 6 8 1 0 0 0 0 19 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 11 22 1 0 0 0 0 20 3 1 0 0 0 0 9 24 1 0 0 0 0 24 22 1 0 0 0 0 22 23 2 0 0 0 0 12 11 1 0 0 0 0 20 21 1 0 0 0 0 14 15 1 0 0 0 0 3 2 1 0 0 0 0 11 10 2 0 0 0 0 2 1 1 0 0 0 0 19 51 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 18 50 1 0 0 0 0 15 43 1 6 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 3 28 1 6 0 0 0 10 38 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 1 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 M END > <DATABASE_ID> NP0036336 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C2C(=O)O[C@]1([H])C([H])([H])\C(=C([H])/C([H])([H])[C@@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(\C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C21H30O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13-14,19-20H,9-12H2,1-5H3/b15-6-,16-7-,17-8+/t19-,20-/m1/s1 > <INCHI_KEY> NDOJFBJQGLEMIG-MMRGHNIXSA-N > <FORMULA> C21H30O3 > <MOLECULAR_WEIGHT> 330.468 > <EXACT_MASS> 330.219494826 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 38.0736003524342 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4E,6Z,8R,10Z,13R)-8-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one > <ALOGPS_LOGP> 5.38 > <JCHEM_LOGP> 4.7523089579999995 > <ALOGPS_LOGS> -4.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.654587053188443 > <JCHEM_PKA_STRONGEST_BASIC> -4.153302138122723 > <JCHEM_POLAR_SURFACE_AREA> 35.53 > <JCHEM_REFRACTIVITY> 101.16519999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.30e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4E,6Z,8R,10Z,13R)-4-isopropyl-8-methoxy-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)RDKit 3D 54 55 0 0 0 0 0 0 0 0999 V2000 0.3318 -2.7539 5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.4387 4.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -1.2996 3.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7221 -0.2917 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 1.1269 3.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 2.2731 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 3.5979 3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.3672 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 2.8689 0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0377 1.8936 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 1.5725 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 0.6484 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.4887 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 -1.5347 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -2.3482 -1.1149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1859 -2.0313 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -3.8568 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -1.7634 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -1.1218 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -0.9111 3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -0.2047 4.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 2.3337 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 2.2969 -2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 3.0913 -0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -3.0566 5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -3.4638 4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -2.7597 6.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.2671 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.6352 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -0.3298 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.1907 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 4.1188 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 3.4818 4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.2338 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 3.0509 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 1.4176 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 3.8213 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 1.5157 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.2528 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.2151 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 -1.0042 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -0.0466 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -2.0798 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -2.3416 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -2.5532 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -0.9590 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -4.2563 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -4.3947 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -4.0888 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.5097 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -0.7797 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -0.8750 5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 0.6771 4.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 0.1390 4.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 3 4 1 0 15 16 1 0 4 5 1 0 12 13 1 0 5 6 2 0 15 17 1 0 6 7 1 0 14 18 2 0 6 8 1 0 19 20 2 0 8 9 1 0 9 10 1 0 18 19 1 0 11 22 1 0 20 3 1 0 9 24 1 0 24 22 1 0 22 23 2 0 12 11 1 0 20 21 1 0 14 15 1 0 3 2 1 0 11 10 2 0 2 1 1 0 19 51 1 0 12 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 18 50 1 0 15 43 1 6 16 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 17 49 1 0 3 28 1 6 10 38 1 0 4 29 1 0 4 30 1 0 5 31 1 0 7 32 1 0 7 33 1 0 7 34 1 0 8 35 1 0 8 36 1 0 9 37 1 1 21 52 1 0 21 53 1 0 21 54 1 0 1 25 1 0 1 26 1 0 1 27 1 0 M END PDB for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)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 0.332 -2.754 5.269 0.00 0.00 C+0 HETATM 2 O UNK 0 0.464 -1.439 4.743 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.125 -1.300 3.440 0.00 0.00 C+0 HETATM 4 C UNK 0 0.722 -0.292 2.618 0.00 0.00 C+0 HETATM 5 C UNK 0 0.726 1.127 3.136 0.00 0.00 C+0 HETATM 6 C UNK 0 0.579 2.273 2.440 0.00 0.00 C+0 HETATM 7 C UNK 0 0.627 3.598 3.162 0.00 0.00 C+0 HETATM 8 C UNK 0 0.435 2.367 0.932 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.932 2.869 0.439 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.038 1.894 0.578 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.561 1.573 -0.605 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.658 0.648 -1.014 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.011 -0.489 -0.037 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.917 -1.535 0.141 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.587 -2.348 -1.115 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.186 -2.031 -1.647 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.751 -3.857 -0.895 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.260 -1.763 1.299 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.507 -1.122 2.571 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.597 -0.911 3.546 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.026 -0.205 4.810 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.798 2.334 -1.605 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.980 2.297 -2.809 0.00 0.00 O+0 HETATM 24 O UNK 0 -0.860 3.091 -0.975 0.00 0.00 O+0 HETATM 25 H UNK 0 -0.718 -3.057 5.315 0.00 0.00 H+0 HETATM 26 H UNK 0 0.901 -3.464 4.662 0.00 0.00 H+0 HETATM 27 H UNK 0 0.742 -2.760 6.283 0.00 0.00 H+0 HETATM 28 H UNK 0 -0.032 -2.267 2.930 0.00 0.00 H+0 HETATM 29 H UNK 0 1.765 -0.635 2.634 0.00 0.00 H+0 HETATM 30 H UNK 0 0.389 -0.330 1.576 0.00 0.00 H+0 HETATM 31 H UNK 0 0.883 1.191 4.214 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.331 4.119 3.075 0.00 0.00 H+0 HETATM 33 H UNK 0 0.841 3.482 4.230 0.00 0.00 H+0 HETATM 34 H UNK 0 1.411 4.234 2.738 0.00 0.00 H+0 HETATM 35 H UNK 0 1.210 3.051 0.560 0.00 0.00 H+0 HETATM 36 H UNK 0 0.674 1.418 0.440 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.198 3.821 0.910 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.367 1.516 1.534 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.561 1.253 -1.172 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.418 0.215 -1.992 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.904 -1.004 -0.415 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.322 -0.047 0.914 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.303 -2.080 -1.903 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.404 -2.342 -0.946 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.008 -2.553 -2.594 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.065 -0.959 -1.833 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.005 -4.256 -0.200 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.637 -4.395 -1.843 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.745 -4.089 -0.499 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.469 -2.510 1.297 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.526 -0.780 2.739 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.950 -0.875 5.672 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.408 0.677 4.998 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.065 0.139 4.759 0.00 0.00 H+0 CONECT 1 2 25 26 27 CONECT 2 3 1 CONECT 3 4 20 2 28 CONECT 4 3 5 29 30 CONECT 5 4 6 31 CONECT 6 5 7 8 CONECT 7 6 32 33 34 CONECT 8 6 9 35 36 CONECT 9 8 10 24 37 CONECT 10 9 11 38 CONECT 11 22 12 10 CONECT 12 13 11 39 40 CONECT 13 14 12 41 42 CONECT 14 13 18 15 CONECT 15 16 17 14 43 CONECT 16 15 44 45 46 CONECT 17 15 47 48 49 CONECT 18 14 19 50 CONECT 19 20 18 51 CONECT 20 19 3 21 CONECT 21 20 52 53 54 CONECT 22 11 24 23 CONECT 23 22 CONECT 24 9 22 CONECT 25 1 CONECT 26 1 CONECT 27 1 CONECT 28 3 CONECT 29 4 CONECT 30 4 CONECT 31 5 CONECT 32 7 CONECT 33 7 CONECT 34 7 CONECT 35 8 CONECT 36 8 CONECT 37 9 CONECT 38 10 CONECT 39 12 CONECT 40 12 CONECT 41 13 CONECT 42 13 CONECT 43 15 CONECT 44 16 CONECT 45 16 CONECT 46 16 CONECT 47 17 CONECT 48 17 CONECT 49 17 CONECT 50 18 CONECT 51 19 CONECT 52 21 CONECT 53 21 CONECT 54 21 MASTER 0 0 0 0 0 0 0 0 54 0 110 0 END SMILES for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)[H]C1=C2C(=O)O[C@]1([H])C([H])([H])\C(=C([H])/C([H])([H])[C@@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(\C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)InChI=1S/C21H30O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13-14,19-20H,9-12H2,1-5H3/b15-6-,16-7-,17-8+/t19-,20-/m1/s1 Structure for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide)3D Structure for NP0036336 ((+)-(5R*,10R*)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H30O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 330.4680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 330.21949 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4E,6Z,8R,10Z,13R)-8-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4E,6Z,8R,10Z,13R)-4-isopropyl-8-methoxy-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C2C(=O)O[C@]1([H])C([H])([H])\C(=C([H])/C([H])([H])[C@@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(\C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H30O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13-14,19-20H,9-12H2,1-5H3/b15-6-,16-7-,17-8+/t19-,20-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NDOJFBJQGLEMIG-MMRGHNIXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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