Showing NP-Card for presinularolide B (NP0033815)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 17:43:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:03:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0033815 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | presinularolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | presinularolide B is found in Lobophytum crassum. It was first documented in 2008 (Zhang, W., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0033815 (presinularolide B)Mrv1652306202119433D 52 53 0 0 0 0 999 V2000 4.2102 -1.8172 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.8911 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.5492 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 1.0336 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.2395 -1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.3590 -1.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7949 -1.0287 -2.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1430 -2.2021 -1.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3147 -2.3840 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -2.6274 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -2.7518 -1.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2008 -4.0814 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -2.8540 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7089 -1.7109 1.6581 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7113 -0.5984 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 0.7261 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 1.6998 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 1.3561 1.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3932 1.4387 -0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4862 2.4486 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 2.2333 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 3.4213 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 0.8570 -2.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1603 0.8448 -3.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -1.5323 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -2.8752 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.3859 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.1480 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.0717 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -3.1360 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -2.3067 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 -2.0712 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -2.5187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -4.6649 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -3.7631 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -3.0918 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -2.1260 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -1.3445 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -0.9335 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 2.3081 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 1.1927 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.3685 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.3566 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 0.7885 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.7501 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.4425 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 3.4792 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 3.4655 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 3.3776 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 4.3694 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.1329 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.3506 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 0 0 0 20 21 2 0 0 0 0 19 18 1 0 0 0 0 7 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 6 5 1 0 0 0 0 21 23 1 0 0 0 0 15 14 1 0 0 0 0 23 6 1 0 0 0 0 7 8 1 0 0 0 0 18 16 1 0 0 0 0 8 9 1 0 0 0 0 21 22 1 0 0 0 0 9 10 2 0 0 0 0 16 15 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 23 24 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 2 1 2 3 0 0 0 10 11 1 0 0 0 0 16 17 1 0 0 0 0 11 12 1 0 0 0 0 15 39 1 0 0 0 0 20 47 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 23 51 1 6 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 52 1 0 0 0 0 6 27 1 1 0 0 0 7 28 1 6 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 M END 3D MOL for NP0033815 (presinularolide B)RDKit 3D 52 53 0 0 0 0 0 0 0 0999 V2000 4.2102 -1.8172 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.8911 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.5492 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 1.0336 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.2395 -1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.3590 -1.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7949 -1.0287 -2.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1430 -2.2021 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -2.3840 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -2.6274 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -2.7518 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -4.0814 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -2.8540 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -1.7109 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -0.5984 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 0.7261 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 1.6998 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 1.3561 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.4387 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 2.4486 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 2.2333 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 3.4213 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 0.8570 -2.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1603 0.8448 -3.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -1.5323 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -2.8752 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.3859 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.1480 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.0717 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -3.1360 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -2.3067 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 -2.0712 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -2.5187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -4.6649 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -3.7631 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -3.0918 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -2.1260 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -1.3445 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -0.9335 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 2.3081 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 1.1927 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.3685 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.3566 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 0.7885 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.7501 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.4425 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 3.4792 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 3.4655 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 3.3776 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 4.3694 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.1329 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.3506 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 20 21 2 0 19 18 1 0 7 2 1 0 2 3 1 0 3 5 1 0 6 5 1 0 21 23 1 0 15 14 1 0 23 6 1 0 7 8 1 0 18 16 1 0 8 9 1 0 21 22 1 0 9 10 2 0 16 15 2 0 10 13 1 0 13 14 1 0 23 24 1 0 3 4 2 0 6 7 1 0 2 1 2 3 10 11 1 0 16 17 1 0 11 12 1 0 15 39 1 0 20 47 1 0 19 45 1 0 19 46 1 0 18 43 1 0 18 44 1 0 17 40 1 0 17 41 1 0 17 42 1 0 23 51 1 6 22 48 1 0 22 49 1 0 22 50 1 0 24 52 1 0 6 27 1 1 7 28 1 6 14 37 1 0 14 38 1 0 8 29 1 0 8 30 1 0 9 31 1 0 13 35 1 0 13 36 1 0 1 25 1 0 1 26 1 0 11 32 1 0 11 33 1 0 12 34 1 0 M END 3D SDF for NP0033815 (presinularolide B)Mrv1652306202119433D 52 53 0 0 0 0 999 V2000 4.2102 -1.8172 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.8911 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.5492 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 1.0336 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.2395 -1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.3590 -1.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7949 -1.0287 -2.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1430 -2.2021 -1.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3147 -2.3840 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -2.6274 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -2.7518 -1.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2008 -4.0814 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -2.8540 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7089 -1.7109 1.6581 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7113 -0.5984 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 0.7261 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 1.6998 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 1.3561 1.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3932 1.4387 -0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4862 2.4486 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 2.2333 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 3.4213 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 0.8570 -2.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1603 0.8448 -3.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -1.5323 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -2.8752 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.3859 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.1480 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.0717 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -3.1360 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -2.3067 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 -2.0712 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -2.5187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -4.6649 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -3.7631 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -3.0918 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -2.1260 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -1.3445 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -0.9335 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 2.3081 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 1.1927 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.3685 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.3566 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 0.7885 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.7501 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.4425 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 3.4792 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 3.4655 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 3.3776 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 4.3694 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.1329 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.3506 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 0 0 0 20 21 2 0 0 0 0 19 18 1 0 0 0 0 7 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 6 5 1 0 0 0 0 21 23 1 0 0 0 0 15 14 1 0 0 0 0 23 6 1 0 0 0 0 7 8 1 0 0 0 0 18 16 1 0 0 0 0 8 9 1 0 0 0 0 21 22 1 0 0 0 0 9 10 2 0 0 0 0 16 15 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 23 24 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 2 1 2 3 0 0 0 10 11 1 0 0 0 0 16 17 1 0 0 0 0 11 12 1 0 0 0 0 15 39 1 0 0 0 0 20 47 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 23 51 1 6 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 52 1 0 0 0 0 6 27 1 1 0 0 0 7 28 1 6 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > <DATABASE_ID> NP0033815 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C([H])/C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C\1([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H28O4/c1-13-6-4-8-14(2)18(22)19-17(15(3)20(23)24-19)11-10-16(12-21)9-5-7-13/h7-8,10,17-19,21-22H,3-6,9,11-12H2,1-2H3/b13-7-,14-8-,16-10+/t17-,18-,19-/m1/s1 > <INCHI_KEY> IAWHPIHHKZYGDC-KPYLQMLYSA-N > <FORMULA> C20H28O4 > <MOLECULAR_WEIGHT> 332.44 > <EXACT_MASS> 332.198759382 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 36.72375825771144 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-2H,3H,3aH,4H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-2-one > <ALOGPS_LOGP> 3.13 > <JCHEM_LOGP> 3.1202061579999993 > <ALOGPS_LOGS> -3.44 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 16.951552126740978 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.581054432444141 > <JCHEM_PKA_STRONGEST_BASIC> -1.9451859518079369 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 96.88519999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.21e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3aH,4H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0033815 (presinularolide B)RDKit 3D 52 53 0 0 0 0 0 0 0 0999 V2000 4.2102 -1.8172 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.8911 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.5492 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 1.0336 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.2395 -1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.3590 -1.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7949 -1.0287 -2.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1430 -2.2021 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -2.3840 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -2.6274 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -2.7518 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -4.0814 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -2.8540 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -1.7109 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -0.5984 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 0.7261 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 1.6998 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 1.3561 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.4387 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 2.4486 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 2.2333 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 3.4213 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 0.8570 -2.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1603 0.8448 -3.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -1.5323 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -2.8752 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.3859 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.1480 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.0717 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -3.1360 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -2.3067 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 -2.0712 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -2.5187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -4.6649 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -3.7631 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -3.0918 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -2.1260 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -1.3445 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -0.9335 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 2.3081 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 1.1927 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.3685 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.3566 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 0.7885 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.7501 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.4425 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 3.4792 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 3.4655 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 3.3776 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 4.3694 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.1329 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.3506 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 20 21 2 0 19 18 1 0 7 2 1 0 2 3 1 0 3 5 1 0 6 5 1 0 21 23 1 0 15 14 1 0 23 6 1 0 7 8 1 0 18 16 1 0 8 9 1 0 21 22 1 0 9 10 2 0 16 15 2 0 10 13 1 0 13 14 1 0 23 24 1 0 3 4 2 0 6 7 1 0 2 1 2 3 10 11 1 0 16 17 1 0 11 12 1 0 15 39 1 0 20 47 1 0 19 45 1 0 19 46 1 0 18 43 1 0 18 44 1 0 17 40 1 0 17 41 1 0 17 42 1 0 23 51 1 6 22 48 1 0 22 49 1 0 22 50 1 0 24 52 1 0 6 27 1 1 7 28 1 6 14 37 1 0 14 38 1 0 8 29 1 0 8 30 1 0 9 31 1 0 13 35 1 0 13 36 1 0 1 25 1 0 1 26 1 0 11 32 1 0 11 33 1 0 12 34 1 0 M END PDB for NP0033815 (presinularolide 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 4.210 -1.817 -1.572 0.00 0.00 C+0 HETATM 2 C UNK 0 3.270 -0.891 -1.800 0.00 0.00 C+0 HETATM 3 C UNK 0 3.603 0.549 -1.865 0.00 0.00 C+0 HETATM 4 O UNK 0 4.717 1.034 -1.923 0.00 0.00 O+0 HETATM 5 O UNK 0 2.436 1.240 -1.851 0.00 0.00 O+0 HETATM 6 C UNK 0 1.337 0.359 -1.536 0.00 0.00 C+0 HETATM 7 C UNK 0 1.795 -1.029 -2.001 0.00 0.00 C+0 HETATM 8 C UNK 0 1.143 -2.202 -1.245 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.315 -2.384 -1.571 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.335 -2.627 -0.722 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.744 -2.752 -1.257 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.201 -4.081 -1.072 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.187 -2.854 0.773 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.709 -1.711 1.658 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.711 -0.598 1.850 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.905 0.726 1.684 0.00 0.00 C+0 HETATM 17 C UNK 0 0.201 1.700 2.014 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.213 1.356 1.247 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.393 1.439 -0.277 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.486 2.449 -0.933 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.436 2.233 -1.755 0.00 0.00 C+0 HETATM 22 C UNK 0 0.350 3.421 -2.264 0.00 0.00 C+0 HETATM 23 C UNK 0 0.033 0.857 -2.209 0.00 0.00 C+0 HETATM 24 O UNK 0 0.160 0.845 -3.633 0.00 0.00 O+0 HETATM 25 H UNK 0 5.252 -1.532 -1.443 0.00 0.00 H+0 HETATM 26 H UNK 0 3.981 -2.875 -1.524 0.00 0.00 H+0 HETATM 27 H UNK 0 1.213 0.386 -0.447 0.00 0.00 H+0 HETATM 28 H UNK 0 1.629 -1.148 -3.080 0.00 0.00 H+0 HETATM 29 H UNK 0 1.305 -2.072 -0.170 0.00 0.00 H+0 HETATM 30 H UNK 0 1.644 -3.136 -1.528 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.543 -2.307 -2.636 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.425 -2.071 -0.740 0.00 0.00 H+0 HETATM 33 H UNK 0 -2.805 -2.519 -2.326 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.522 -4.665 -1.452 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.746 -3.763 1.030 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.150 -3.092 1.038 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.909 -2.126 2.655 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.669 -1.345 1.286 0.00 0.00 H+0 HETATM 39 H UNK 0 0.262 -0.934 2.211 0.00 0.00 H+0 HETATM 40 H UNK 0 0.464 2.308 1.145 0.00 0.00 H+0 HETATM 41 H UNK 0 1.113 1.193 2.345 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.115 2.369 2.822 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.305 2.357 1.690 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.052 0.789 1.667 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.425 1.750 -0.484 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.298 0.443 -0.715 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.727 3.479 -0.667 0.00 0.00 H+0 HETATM 48 H UNK 0 1.337 3.466 -1.796 0.00 0.00 H+0 HETATM 49 H UNK 0 0.475 3.378 -3.350 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.153 4.369 -2.042 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.752 0.133 -2.000 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.592 1.351 -3.986 0.00 0.00 H+0 CONECT 1 2 25 26 CONECT 2 7 3 1 CONECT 3 2 5 4 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 23 7 27 CONECT 7 2 8 6 28 CONECT 8 7 9 29 30 CONECT 9 8 10 31 CONECT 10 9 13 11 CONECT 11 10 12 32 33 CONECT 12 11 34 CONECT 13 10 14 35 36 CONECT 14 15 13 37 38 CONECT 15 14 16 39 CONECT 16 18 15 17 CONECT 17 16 40 41 42 CONECT 18 19 16 43 44 CONECT 19 20 18 45 46 CONECT 20 19 21 47 CONECT 21 20 23 22 CONECT 22 21 48 49 50 CONECT 23 21 6 24 51 CONECT 24 23 52 CONECT 25 1 CONECT 26 1 CONECT 27 6 CONECT 28 7 CONECT 29 8 CONECT 30 8 CONECT 31 9 CONECT 32 11 CONECT 33 11 CONECT 34 12 CONECT 35 13 CONECT 36 13 CONECT 37 14 CONECT 38 14 CONECT 39 15 CONECT 40 17 CONECT 41 17 CONECT 42 17 CONECT 43 18 CONECT 44 18 CONECT 45 19 CONECT 46 19 CONECT 47 20 CONECT 48 22 CONECT 49 22 CONECT 50 22 CONECT 51 23 CONECT 52 24 MASTER 0 0 0 0 0 0 0 0 52 0 106 0 END SMILES for NP0033815 (presinularolide B)[H]OC([H])([H])C1=C([H])/C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C\1([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0033815 (presinularolide B)InChI=1S/C20H28O4/c1-13-6-4-8-14(2)18(22)19-17(15(3)20(23)24-19)11-10-16(12-21)9-5-7-13/h7-8,10,17-19,21-22H,3-6,9,11-12H2,1-2H3/b13-7-,14-8-,16-10+/t17-,18-,19-/m1/s1 3D Structure for NP0033815 (presinularolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H28O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 332.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 332.19876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-2H,3H,3aH,4H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3aH,4H,7H,8H,11H,12H,15H,15aH-cyclotetradeca[b]furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C1=C([H])/C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C\1([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H28O4/c1-13-6-4-8-14(2)18(22)19-17(15(3)20(23)24-19)11-10-16(12-21)9-5-7-13/h7-8,10,17-19,21-22H,3-6,9,11-12H2,1-2H3/b13-7-,14-8-,16-10+/t17-,18-,19-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IAWHPIHHKZYGDC-KPYLQMLYSA-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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