Showing NP-Card for alstonic acid B (NP0038201)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 20:57:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:10:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0038201 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | alstonic acid B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Alstonic acid B, also known as alstonate b, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. alstonic acid B is found in Alstonia scholaris. It was first documented in 2009 (Wang, F., et al.). Based on a literature review very few articles have been published on Alstonic acid B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0038201 (alstonic acid B)Mrv1652306202122573D 79 83 0 0 0 0 999 V2000 5.4211 0.1696 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.1455 0.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1797 -1.6047 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.0337 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3052 -2.3912 -0.8189 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7784 -2.3766 -0.9956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3848 -0.9516 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1126 -0.5748 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7392 -1.3669 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -0.9404 -1.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3967 -0.5310 -1.6396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7298 0.8301 -0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9495 1.9497 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 1.9758 -3.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 3.0385 -1.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1312 4.3693 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 3.2752 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 2.4002 -0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4648 2.8368 1.0429 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0597 2.2961 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 1.4050 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 0.9939 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3048 1.8287 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 1.3944 0.9756 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2418 0.9256 0.8125 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3750 -0.5821 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2013 -1.3580 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 0.8448 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2514 0.2461 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 0.0034 0.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6024 0.1253 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 1.0077 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 -0.8855 2.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 0.0991 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 0.9989 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.4182 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.9059 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 -2.5983 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -1.6670 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -0.9074 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -0.3280 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -3.2425 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -2.5120 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -2.6156 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -3.1304 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -0.3707 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -1.3723 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.9507 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.4181 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.5022 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -2.0250 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -1.3339 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 -0.5693 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 4.7618 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 4.2737 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 5.1269 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 2.4013 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 4.0730 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 3.5778 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 2.6825 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 3.9288 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 2.4970 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.7278 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.9007 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.5765 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.7098 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 2.4878 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 1.0213 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 1.1982 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 1.5006 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -1.2186 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -2.4345 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.0055 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 -0.8465 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 0.4476 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 0.6264 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -1.0581 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 0.2397 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6461 -0.6901 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 28 18 1 0 0 0 0 28 12 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 18 1 0 0 0 0 31 33 1 0 0 0 0 28 30 1 1 0 0 0 31 32 2 0 0 0 0 28 29 1 0 0 0 0 18 60 1 1 0 0 0 15 16 1 1 0 0 0 8 9 1 1 0 0 0 7 26 1 0 0 0 0 15 17 1 0 0 0 0 22 23 1 6 0 0 0 30 31 1 0 0 0 0 8 22 1 0 0 0 0 8 7 1 0 0 0 0 26 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 22 24 1 0 0 0 0 7 46 1 6 0 0 0 24 25 1 0 0 0 0 26 27 1 1 0 0 0 25 26 1 0 0 0 0 4 2 1 0 0 0 0 12 21 1 0 0 0 0 2 37 1 1 0 0 0 12 11 1 0 0 0 0 2 1 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 15 13 1 0 0 0 0 8 10 1 0 0 0 0 13 14 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 6 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 33 79 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 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 6 44 1 0 0 0 0 6 45 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 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 NP0038201 (alstonic acid B)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 5.4211 0.1696 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.1455 0.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1797 -1.6047 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.0337 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3052 -2.3912 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -2.3766 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.9516 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1126 -0.5748 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7392 -1.3669 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -0.9404 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -0.5310 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 0.8301 -0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9495 1.9497 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 1.9758 -3.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 3.0385 -1.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1312 4.3693 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 3.2752 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 2.4002 -0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4648 2.8368 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 2.2961 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 1.4050 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 0.9939 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3048 1.8287 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 1.3944 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 0.9256 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -0.5821 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2013 -1.3580 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 0.8448 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2514 0.2461 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 0.0034 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 0.1253 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 1.0077 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 -0.8855 2.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 0.0991 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 0.9989 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.4182 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.9059 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 -2.5983 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -1.6670 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -0.9074 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -0.3280 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -3.2425 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -2.5120 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -2.6156 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -3.1304 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -0.3707 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -1.3723 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.9507 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.4181 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.5022 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -2.0250 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -1.3339 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 -0.5693 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 4.7618 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 4.2737 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 5.1269 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 2.4013 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 4.0730 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 3.5778 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 2.6825 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 3.9288 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 2.4970 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.7278 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.9007 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.5765 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.7098 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 2.4878 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 1.0213 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 1.1982 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 1.5006 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -1.2186 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -2.4345 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.0055 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 -0.8465 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 0.4476 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 0.6264 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -1.0581 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 0.2397 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6461 -0.6901 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 28 18 1 0 28 12 1 0 18 19 1 0 19 20 1 0 20 21 2 0 15 18 1 0 31 33 1 0 28 30 1 1 31 32 2 0 28 29 1 0 18 60 1 1 15 16 1 1 8 9 1 1 7 26 1 0 15 17 1 0 22 23 1 6 30 31 1 0 8 22 1 0 8 7 1 0 26 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 22 24 1 0 7 46 1 6 24 25 1 0 26 27 1 1 25 26 1 0 4 2 1 0 12 21 1 0 2 37 1 1 12 11 1 0 2 1 1 0 21 22 1 0 2 3 1 0 15 13 1 0 8 10 1 0 13 14 2 0 10 11 1 0 12 13 1 6 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 10 50 1 0 10 51 1 0 11 52 1 0 11 53 1 0 19 61 1 0 19 62 1 0 20 63 1 0 30 77 1 0 30 78 1 0 29 74 1 0 29 75 1 0 29 76 1 0 16 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 17 59 1 0 23 64 1 0 23 65 1 0 23 66 1 0 33 79 1 0 9 47 1 0 9 48 1 0 9 49 1 0 4 41 1 6 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 27 71 1 0 27 72 1 0 27 73 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 NP0038201 (alstonic acid B)Mrv1652306202122573D 79 83 0 0 0 0 999 V2000 5.4211 0.1696 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.1455 0.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1797 -1.6047 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.0337 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3052 -2.3912 -0.8189 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7784 -2.3766 -0.9956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3848 -0.9516 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1126 -0.5748 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7392 -1.3669 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -0.9404 -1.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3967 -0.5310 -1.6396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7298 0.8301 -0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9495 1.9497 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 1.9758 -3.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 3.0385 -1.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1312 4.3693 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 3.2752 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 2.4002 -0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4648 2.8368 1.0429 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0597 2.2961 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 1.4050 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 0.9939 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3048 1.8287 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 1.3944 0.9756 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2418 0.9256 0.8125 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3750 -0.5821 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2013 -1.3580 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 0.8448 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2514 0.2461 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 0.0034 0.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6024 0.1253 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 1.0077 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 -0.8855 2.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 0.0991 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 0.9989 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.4182 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.9059 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 -2.5983 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -1.6670 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -0.9074 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -0.3280 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -3.2425 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -2.5120 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -2.6156 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -3.1304 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -0.3707 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -1.3723 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.9507 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.4181 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.5022 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -2.0250 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -1.3339 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 -0.5693 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 4.7618 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 4.2737 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 5.1269 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 2.4013 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 4.0730 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 3.5778 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 2.6825 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 3.9288 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 2.4970 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.7278 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.9007 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.5765 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.7098 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 2.4878 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 1.0213 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 1.1982 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 1.5006 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -1.2186 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -2.4345 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.0055 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 -0.8465 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 0.4476 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 0.6264 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -1.0581 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 0.2397 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6461 -0.6901 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 28 18 1 0 0 0 0 28 12 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 15 18 1 0 0 0 0 31 33 1 0 0 0 0 28 30 1 1 0 0 0 31 32 2 0 0 0 0 28 29 1 0 0 0 0 18 60 1 1 0 0 0 15 16 1 1 0 0 0 8 9 1 1 0 0 0 7 26 1 0 0 0 0 15 17 1 0 0 0 0 22 23 1 6 0 0 0 30 31 1 0 0 0 0 8 22 1 0 0 0 0 8 7 1 0 0 0 0 26 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 22 24 1 0 0 0 0 7 46 1 6 0 0 0 24 25 1 0 0 0 0 26 27 1 1 0 0 0 25 26 1 0 0 0 0 4 2 1 0 0 0 0 12 21 1 0 0 0 0 2 37 1 1 0 0 0 12 11 1 0 0 0 0 2 1 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 15 13 1 0 0 0 0 8 10 1 0 0 0 0 13 14 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 6 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 33 79 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 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 6 44 1 0 0 0 0 6 45 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 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> NP0038201 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])=C3[C@@]1(C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1 > <INCHI_KEY> WPCBXRKYKJHHMS-ALFWALAGSA-N > <FORMULA> C30H46O3 > <MOLECULAR_WEIGHT> 454.695 > <EXACT_MASS> 454.344695341 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 54.052960775021305 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-(propan-2-yl)pentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-13-en-19-yl]acetic acid > <ALOGPS_LOGP> 6.94 > <JCHEM_LOGP> 7.000811570333333 > <ALOGPS_LOGS> -6.50 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.560665678724699 > <JCHEM_PKA_STRONGEST_BASIC> -7.693097144783623 > <JCHEM_POLAR_SURFACE_AREA> 54.370000000000005 > <JCHEM_REFRACTIVITY> 132.74980000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.43e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,4S,5R,8R,9R,12S,16R,19S)-8-isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-13-en-19-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0038201 (alstonic acid B)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 5.4211 0.1696 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -1.1455 0.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1797 -1.6047 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.0337 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3052 -2.3912 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -2.3766 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.9516 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1126 -0.5748 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7392 -1.3669 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -0.9404 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -0.5310 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 0.8301 -0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9495 1.9497 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 1.9758 -3.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 3.0385 -1.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1312 4.3693 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 3.2752 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 2.4002 -0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4648 2.8368 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 2.2961 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 1.4050 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 0.9939 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3048 1.8287 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 1.3944 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 0.9256 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -0.5821 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2013 -1.3580 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 0.8448 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2514 0.2461 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 0.0034 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 0.1253 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 1.0077 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 -0.8855 2.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 0.0991 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 0.9989 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.4182 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.9059 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 -2.5983 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -1.6670 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -0.9074 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -0.3280 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -3.2425 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -2.5120 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -2.6156 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -3.1304 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -0.3707 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -1.3723 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.9507 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.4181 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.5022 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -2.0250 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -1.3339 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 -0.5693 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 4.7618 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 4.2737 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 5.1269 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 2.4013 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 4.0730 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 3.5778 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 2.6825 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 3.9288 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 2.4970 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.7278 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.9007 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.5765 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.7098 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 2.4878 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 1.0213 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 1.1982 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 1.5006 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -1.2186 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -2.4345 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.0055 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 -0.8465 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 0.4476 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 0.6264 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -1.0581 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 0.2397 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6461 -0.6901 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 28 18 1 0 28 12 1 0 18 19 1 0 19 20 1 0 20 21 2 0 15 18 1 0 31 33 1 0 28 30 1 1 31 32 2 0 28 29 1 0 18 60 1 1 15 16 1 1 8 9 1 1 7 26 1 0 15 17 1 0 22 23 1 6 30 31 1 0 8 22 1 0 8 7 1 0 26 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 22 24 1 0 7 46 1 6 24 25 1 0 26 27 1 1 25 26 1 0 4 2 1 0 12 21 1 0 2 37 1 1 12 11 1 0 2 1 1 0 21 22 1 0 2 3 1 0 15 13 1 0 8 10 1 0 13 14 2 0 10 11 1 0 12 13 1 6 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 10 50 1 0 10 51 1 0 11 52 1 0 11 53 1 0 19 61 1 0 19 62 1 0 20 63 1 0 30 77 1 0 30 78 1 0 29 74 1 0 29 75 1 0 29 76 1 0 16 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 17 59 1 0 23 64 1 0 23 65 1 0 23 66 1 0 33 79 1 0 9 47 1 0 9 48 1 0 9 49 1 0 4 41 1 6 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 27 71 1 0 27 72 1 0 27 73 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 NP0038201 (alstonic acid B)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 5.421 0.170 1.317 0.00 0.00 C+0 HETATM 2 C UNK 0 5.020 -1.145 0.646 0.00 0.00 C+0 HETATM 3 C UNK 0 6.180 -1.605 -0.252 0.00 0.00 C+0 HETATM 4 C UNK 0 3.704 -1.034 -0.168 0.00 0.00 C+0 HETATM 5 C UNK 0 3.305 -2.391 -0.819 0.00 0.00 C+0 HETATM 6 C UNK 0 1.778 -2.377 -0.996 0.00 0.00 C+0 HETATM 7 C UNK 0 1.385 -0.952 -0.616 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.113 -0.575 -0.419 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.739 -1.367 0.761 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.919 -0.940 -1.694 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.397 -0.531 -1.640 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.730 0.830 -0.985 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.950 1.950 -2.035 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.443 1.976 -3.152 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.895 3.038 -1.516 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.131 4.369 -1.420 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.075 3.275 -2.471 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.349 2.400 -0.150 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.465 2.837 1.043 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.060 2.296 0.942 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.669 1.405 0.001 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.189 0.994 -0.200 0.00 0.00 C+0 HETATM 23 C UNK 0 0.305 1.829 -1.425 0.00 0.00 C+0 HETATM 24 C UNK 0 0.775 1.394 0.976 0.00 0.00 C+0 HETATM 25 C UNK 0 2.242 0.926 0.813 0.00 0.00 C+0 HETATM 26 C UNK 0 2.375 -0.582 0.531 0.00 0.00 C+0 HETATM 27 C UNK 0 2.201 -1.358 1.858 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.189 0.845 -0.345 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.251 0.246 -1.311 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.288 0.003 0.970 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.602 0.125 1.704 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.436 1.008 1.603 0.00 0.00 O+0 HETATM 33 O UNK 0 -5.782 -0.886 2.577 0.00 0.00 O+0 HETATM 34 H UNK 0 6.426 0.099 1.747 0.00 0.00 H+0 HETATM 35 H UNK 0 5.420 0.999 0.602 0.00 0.00 H+0 HETATM 36 H UNK 0 4.750 0.418 2.141 0.00 0.00 H+0 HETATM 37 H UNK 0 4.905 -1.906 1.428 0.00 0.00 H+0 HETATM 38 H UNK 0 5.995 -2.598 -0.671 0.00 0.00 H+0 HETATM 39 H UNK 0 7.113 -1.667 0.319 0.00 0.00 H+0 HETATM 40 H UNK 0 6.338 -0.907 -1.082 0.00 0.00 H+0 HETATM 41 H UNK 0 3.901 -0.328 -0.990 0.00 0.00 H+0 HETATM 42 H UNK 0 3.592 -3.243 -0.191 0.00 0.00 H+0 HETATM 43 H UNK 0 3.804 -2.512 -1.787 0.00 0.00 H+0 HETATM 44 H UNK 0 1.504 -2.616 -2.028 0.00 0.00 H+0 HETATM 45 H UNK 0 1.318 -3.130 -0.351 0.00 0.00 H+0 HETATM 46 H UNK 0 1.698 -0.371 -1.498 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.829 -1.372 0.738 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.494 -0.951 1.736 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.438 -2.418 0.750 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.457 -0.502 -2.586 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.878 -2.025 -1.862 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.927 -1.334 -1.115 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.790 -0.569 -2.664 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.907 4.762 -2.420 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.163 4.274 -0.920 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.723 5.127 -0.895 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.707 2.401 -2.623 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.723 4.073 -2.089 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.722 3.578 -3.464 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.386 2.683 0.062 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.433 3.929 1.118 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.904 2.497 1.988 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.355 2.728 1.647 0.00 0.00 H+0 HETATM 64 H UNK 0 0.143 2.901 -1.254 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.204 1.577 -2.355 0.00 0.00 H+0 HETATM 66 H UNK 0 1.371 1.710 -1.630 0.00 0.00 H+0 HETATM 67 H UNK 0 0.802 2.488 1.079 0.00 0.00 H+0 HETATM 68 H UNK 0 0.387 1.021 1.930 0.00 0.00 H+0 HETATM 69 H UNK 0 2.777 1.198 1.728 0.00 0.00 H+0 HETATM 70 H UNK 0 2.723 1.501 0.014 0.00 0.00 H+0 HETATM 71 H UNK 0 3.067 -1.219 2.513 0.00 0.00 H+0 HETATM 72 H UNK 0 2.080 -2.434 1.710 0.00 0.00 H+0 HETATM 73 H UNK 0 1.357 -1.006 2.450 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.295 -0.847 -1.230 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.042 0.448 -2.364 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.253 0.626 -1.082 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.165 -1.058 0.722 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.502 0.240 1.692 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.646 -0.690 2.998 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 4 37 1 3 CONECT 3 2 38 39 40 CONECT 4 26 5 2 41 CONECT 5 4 6 42 43 CONECT 6 5 7 44 45 CONECT 7 26 8 6 46 CONECT 8 9 22 7 10 CONECT 9 8 47 48 49 CONECT 10 8 11 50 51 CONECT 11 12 10 52 53 CONECT 12 28 21 11 13 CONECT 13 15 14 12 CONECT 14 13 CONECT 15 18 16 17 13 CONECT 16 15 54 55 56 CONECT 17 15 57 58 59 CONECT 18 28 19 15 60 CONECT 19 18 20 61 62 CONECT 20 19 21 63 CONECT 21 20 12 22 CONECT 22 23 8 24 21 CONECT 23 22 64 65 66 CONECT 24 22 25 67 68 CONECT 25 24 26 69 70 CONECT 26 7 4 27 25 CONECT 27 26 71 72 73 CONECT 28 18 12 30 29 CONECT 29 28 74 75 76 CONECT 30 28 31 77 78 CONECT 31 33 32 30 CONECT 32 31 CONECT 33 31 79 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 6 CONECT 45 6 CONECT 46 7 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 16 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 19 CONECT 62 19 CONECT 63 20 CONECT 64 23 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 27 CONECT 72 27 CONECT 73 27 CONECT 74 29 CONECT 75 29 CONECT 76 29 CONECT 77 30 CONECT 78 30 CONECT 79 33 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0038201 (alstonic acid B)[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])=C3[C@@]1(C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H] INCHI for NP0038201 (alstonic acid B)InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1 3D Structure for NP0038201 (alstonic acid B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H46O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 454.6950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 454.34470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-(propan-2-yl)pentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-13-en-19-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1R,4S,5R,8R,9R,12S,16R,19S)-8-isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-13-en-19-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])=C3[C@@]1(C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WPCBXRKYKJHHMS-ALFWALAGSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 28424289 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 91895417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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