Showing NP-Card for euolutchuol D (NP0043459)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:51:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | euolutchuol D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | euolutchuol D is found in Euonymus lutchuensis. It was first documented in 2013 (Inaba, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043459 (euolutchuol D)Mrv1652306212102513D 51 53 0 0 0 0 999 V2000 3.5743 1.7269 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 1.6815 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1927 2.9128 -2.2193 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3541 2.7610 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5405 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 2.4724 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 2.3224 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.2327 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 0.3046 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 0.4631 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -0.9086 -0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2397 -0.9137 0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3204 -0.4065 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7936 -0.7755 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1808 -0.3062 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -2.3224 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -0.2230 -1.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1316 -0.3645 -0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 1.2287 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.0831 -1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 1.5357 -1.9102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0422 1.1032 -0.8474 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1195 2.0886 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 0.8568 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 1.7214 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 2.6269 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7930 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 3.0359 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.8387 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.6602 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 3.3340 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.0933 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 -0.2739 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -1.7923 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -1.0041 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.9353 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -0.3006 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.9676 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.7627 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -0.8059 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -0.5377 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -2.6146 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -2.7942 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -2.7581 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 -0.7843 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 0.4427 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 2.6119 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 1.0185 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 3.1026 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 1.8157 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 2.1829 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 2 0 0 0 0 19 17 1 0 0 0 0 5 6 1 0 0 0 0 19 21 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 17 14 1 0 0 0 0 14 15 1 1 0 0 0 22 8 1 0 0 0 0 14 16 1 0 0 0 0 13 12 1 0 0 0 0 5 2 1 0 0 0 0 12 11 1 0 0 0 0 2 3 1 0 0 0 0 11 9 1 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 3 4 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 1 0 0 0 8 9 2 0 0 0 0 13 38 1 6 0 0 0 22 13 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 6 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 10 33 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 2 27 1 1 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 30 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 18 46 1 0 0 0 0 M END 3D MOL for NP0043459 (euolutchuol D)RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 3.5743 1.7269 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 1.6815 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1927 2.9128 -2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 2.7610 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5405 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 2.4724 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 2.3224 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.2327 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 0.3046 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 0.4631 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -0.9086 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -0.9137 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -0.4065 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7936 -0.7755 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1808 -0.3062 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -2.3224 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -0.2230 -1.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1316 -0.3645 -0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 1.2287 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.0831 -1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 1.5357 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 1.1032 -0.8474 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1195 2.0886 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 0.8568 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 1.7214 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 2.6269 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7930 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 3.0359 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.8387 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.6602 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 3.3340 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.0933 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 -0.2739 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -1.7923 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -1.0041 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.9353 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -0.3006 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.9676 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.7627 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -0.8059 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -0.5377 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -2.6146 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -2.7942 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -2.7581 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 -0.7843 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 0.4427 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 2.6119 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 1.0185 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 3.1026 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 1.8157 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 2.1829 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 2 0 19 17 1 0 5 6 1 0 19 21 1 0 6 7 2 0 7 8 1 0 17 14 1 0 14 15 1 1 22 8 1 0 14 16 1 0 13 12 1 0 5 2 1 0 12 11 1 0 2 3 1 0 11 9 1 0 2 1 1 0 14 13 1 0 3 4 1 0 22 21 1 0 22 23 1 1 8 9 2 0 13 38 1 6 22 13 1 0 19 20 2 0 9 10 1 0 17 18 1 0 17 45 1 6 21 47 1 0 21 48 1 0 12 36 1 0 12 37 1 0 11 34 1 0 11 35 1 0 10 33 1 0 6 31 1 0 7 32 1 0 15 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 16 44 1 0 2 27 1 1 3 28 1 0 3 29 1 0 1 24 1 0 1 25 1 0 1 26 1 0 4 30 1 0 23 49 1 0 23 50 1 0 23 51 1 0 18 46 1 0 M END 3D SDF for NP0043459 (euolutchuol D)Mrv1652306212102513D 51 53 0 0 0 0 999 V2000 3.5743 1.7269 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 1.6815 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1927 2.9128 -2.2193 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3541 2.7610 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5405 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 2.4724 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 2.3224 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.2327 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 0.3046 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 0.4631 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -0.9086 -0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2397 -0.9137 0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3204 -0.4065 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7936 -0.7755 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1808 -0.3062 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -2.3224 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -0.2230 -1.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1316 -0.3645 -0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 1.2287 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.0831 -1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 1.5357 -1.9102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0422 1.1032 -0.8474 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1195 2.0886 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 0.8568 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 1.7214 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 2.6269 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7930 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 3.0359 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.8387 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.6602 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 3.3340 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.0933 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 -0.2739 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -1.7923 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -1.0041 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.9353 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -0.3006 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.9676 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.7627 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -0.8059 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -0.5377 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -2.6146 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -2.7942 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -2.7581 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 -0.7843 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 0.4427 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 2.6119 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 1.0185 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 3.1026 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 1.8157 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 2.1829 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 2 0 0 0 0 19 17 1 0 0 0 0 5 6 1 0 0 0 0 19 21 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 17 14 1 0 0 0 0 14 15 1 1 0 0 0 22 8 1 0 0 0 0 14 16 1 0 0 0 0 13 12 1 0 0 0 0 5 2 1 0 0 0 0 12 11 1 0 0 0 0 2 3 1 0 0 0 0 11 9 1 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 3 4 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 1 0 0 0 8 9 2 0 0 0 0 13 38 1 6 0 0 0 22 13 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 6 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 10 33 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 2 27 1 1 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 30 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 18 46 1 0 0 0 0 M END > <DATABASE_ID> NP0043459 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H28O3/c1-12(11-21)13-5-7-15-14(9-13)6-8-17-19(2,3)18(23)16(22)10-20(15,17)4/h5,7,9,12,17-18,21,23H,6,8,10-11H2,1-4H3/t12-,17-,18-,20+/m0/s1 > <INCHI_KEY> SVUCVTQMJOSTKG-UZOFFHRFSA-N > <FORMULA> C20H28O3 > <MOLECULAR_WEIGHT> 316.441 > <EXACT_MASS> 316.203844762 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 36.53222535841281 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R,4aS,10aR)-2-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-3-one > <ALOGPS_LOGP> 3.37 > <JCHEM_LOGP> 3.3039710563333338 > <ALOGPS_LOGS> -4.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.389028612691874 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.972193951130336 > <JCHEM_PKA_STRONGEST_BASIC> -2.6293385831929443 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 91.55809999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.94e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4aS,10aR)-2-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043459 (euolutchuol D)RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 3.5743 1.7269 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 1.6815 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1927 2.9128 -2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 2.7610 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5405 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 2.4724 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 2.3224 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.2327 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 0.3046 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 0.4631 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -0.9086 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -0.9137 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -0.4065 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7936 -0.7755 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1808 -0.3062 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -2.3224 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -0.2230 -1.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1316 -0.3645 -0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 1.2287 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.0831 -1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 1.5357 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 1.1032 -0.8474 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1195 2.0886 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 0.8568 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 1.7214 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 2.6269 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7930 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 3.0359 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.8387 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.6602 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 3.3340 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.0933 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 -0.2739 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -1.7923 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -1.0041 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.9353 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -0.3006 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.9676 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.7627 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -0.8059 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -0.5377 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -2.6146 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -2.7942 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -2.7581 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 -0.7843 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 0.4427 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 2.6119 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 1.0185 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 3.1026 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 1.8157 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 2.1829 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 10 5 2 0 19 17 1 0 5 6 1 0 19 21 1 0 6 7 2 0 7 8 1 0 17 14 1 0 14 15 1 1 22 8 1 0 14 16 1 0 13 12 1 0 5 2 1 0 12 11 1 0 2 3 1 0 11 9 1 0 2 1 1 0 14 13 1 0 3 4 1 0 22 21 1 0 22 23 1 1 8 9 2 0 13 38 1 6 22 13 1 0 19 20 2 0 9 10 1 0 17 18 1 0 17 45 1 6 21 47 1 0 21 48 1 0 12 36 1 0 12 37 1 0 11 34 1 0 11 35 1 0 10 33 1 0 6 31 1 0 7 32 1 0 15 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 16 44 1 0 2 27 1 1 3 28 1 0 3 29 1 0 1 24 1 0 1 25 1 0 1 26 1 0 4 30 1 0 23 49 1 0 23 50 1 0 23 51 1 0 18 46 1 0 M END PDB for NP0043459 (euolutchuol D)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.574 1.727 -4.362 0.00 0.00 C+0 HETATM 2 C UNK 0 3.504 1.682 -2.833 0.00 0.00 C+0 HETATM 3 C UNK 0 4.193 2.913 -2.219 0.00 0.00 C+0 HETATM 4 O UNK 0 4.354 2.761 -0.811 0.00 0.00 O+0 HETATM 5 C UNK 0 2.068 1.541 -2.348 0.00 0.00 C+0 HETATM 6 C UNK 0 1.081 2.472 -2.674 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.225 2.322 -2.201 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.598 1.233 -1.391 0.00 0.00 C+0 HETATM 9 C UNK 0 0.401 0.305 -1.037 0.00 0.00 C+0 HETATM 10 C UNK 0 1.712 0.463 -1.527 0.00 0.00 C+0 HETATM 11 C UNK 0 0.126 -0.909 -0.186 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.240 -0.914 0.493 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.320 -0.407 -0.478 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.794 -0.776 -0.057 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.181 -0.306 1.362 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.955 -2.322 -0.055 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.784 -0.223 -1.114 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.132 -0.365 -0.674 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.483 1.229 -1.462 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.371 2.083 -1.459 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.077 1.536 -1.910 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.042 1.103 -0.847 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.119 2.089 0.345 0.00 0.00 C+0 HETATM 24 H UNK 0 3.076 0.857 -4.803 0.00 0.00 H+0 HETATM 25 H UNK 0 4.617 1.721 -4.698 0.00 0.00 H+0 HETATM 26 H UNK 0 3.100 2.627 -4.768 0.00 0.00 H+0 HETATM 27 H UNK 0 4.061 0.793 -2.506 0.00 0.00 H+0 HETATM 28 H UNK 0 5.195 3.036 -2.643 0.00 0.00 H+0 HETATM 29 H UNK 0 3.638 3.839 -2.405 0.00 0.00 H+0 HETATM 30 H UNK 0 3.462 2.660 -0.432 0.00 0.00 H+0 HETATM 31 H UNK 0 1.314 3.334 -3.296 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.943 3.093 -2.471 0.00 0.00 H+0 HETATM 33 H UNK 0 2.468 -0.274 -1.256 0.00 0.00 H+0 HETATM 34 H UNK 0 0.199 -1.792 -0.833 0.00 0.00 H+0 HETATM 35 H UNK 0 0.901 -1.004 0.585 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.437 -1.935 0.830 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.205 -0.301 1.399 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.162 -0.968 -1.415 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.391 0.763 1.408 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.095 -0.806 1.706 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.404 -0.538 2.096 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.003 -2.615 0.081 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.391 -2.794 0.755 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.616 -2.758 -1.002 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.696 -0.784 -2.053 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.604 0.443 -0.966 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.029 2.612 -2.113 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.912 1.018 -2.864 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.833 3.103 0.037 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.445 1.816 1.161 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.126 2.183 0.752 0.00 0.00 H+0 CONECT 1 2 24 25 26 CONECT 2 5 3 1 27 CONECT 3 2 4 28 29 CONECT 4 3 30 CONECT 5 10 6 2 CONECT 6 5 7 31 CONECT 7 6 8 32 CONECT 8 7 22 9 CONECT 9 11 8 10 CONECT 10 5 9 33 CONECT 11 12 9 34 35 CONECT 12 13 11 36 37 CONECT 13 12 14 38 22 CONECT 14 17 15 16 13 CONECT 15 14 39 40 41 CONECT 16 14 42 43 44 CONECT 17 19 14 18 45 CONECT 18 17 46 CONECT 19 17 21 20 CONECT 20 19 CONECT 21 19 22 47 48 CONECT 22 8 21 23 13 CONECT 23 22 49 50 51 CONECT 24 1 CONECT 25 1 CONECT 26 1 CONECT 27 2 CONECT 28 3 CONECT 29 3 CONECT 30 4 CONECT 31 6 CONECT 32 7 CONECT 33 10 CONECT 34 11 CONECT 35 11 CONECT 36 12 CONECT 37 12 CONECT 38 13 CONECT 39 15 CONECT 40 15 CONECT 41 15 CONECT 42 16 CONECT 43 16 CONECT 44 16 CONECT 45 17 CONECT 46 18 CONECT 47 21 CONECT 48 21 CONECT 49 23 CONECT 50 23 CONECT 51 23 MASTER 0 0 0 0 0 0 0 0 51 0 106 0 END SMILES for NP0043459 (euolutchuol D)[H]OC([H])([H])[C@@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0043459 (euolutchuol D)InChI=1S/C20H28O3/c1-12(11-21)13-5-7-15-14(9-13)6-8-17-19(2,3)18(23)16(22)10-20(15,17)4/h5,7,9,12,17-18,21,23H,6,8,10-11H2,1-4H3/t12-,17-,18-,20+/m0/s1 3D Structure for NP0043459 (euolutchuol D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H28O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 316.4410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 316.20384 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4aS,10aR)-2-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4aS,10aR)-2-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H28O3/c1-12(11-21)13-5-7-15-14(9-13)6-8-17-19(2,3)18(23)16(22)10-20(15,17)4/h5,7,9,12,17-18,21,23H,6,8,10-11H2,1-4H3/t12-,17-,18-,20+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SVUCVTQMJOSTKG-UZOFFHRFSA-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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