Showing NP-Card for Scabronine J (NP0007700)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:30:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:58:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Scabronine J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Scabronine J is found in Sarcodon scabrosus. It was first documented in 2008 (PMID: 18408328). Based on a literature review very few articles have been published on Scabronine J. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007700 (Scabronine J)Mrv1652306242119023D 55 57 0 0 0 0 999 V2000 2.0250 0.7085 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -0.1230 1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -0.1963 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8635 -1.5553 0.7804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2817 -2.5771 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -3.8086 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -4.7446 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.6426 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -1.6568 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -0.3540 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 0.3484 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.1230 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -0.9434 0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5761 -0.1691 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -2.1025 0.8429 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4166 -1.8685 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 1.2062 -1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9671 1.9404 -2.0742 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8070 1.8386 -1.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1286 2.6349 0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0363 3.9827 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 2.1513 -1.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5124 1.7651 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 0.2984 -0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5871 -0.0878 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 1.7184 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 0.3973 3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.7560 3.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 0.4938 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -1.9780 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.5402 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.8420 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -3.5575 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.8881 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -1.2647 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -0.9183 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 0.3618 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 0.5185 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -2.5861 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -3.0096 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.6155 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 0.5905 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 1.7560 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 1.4440 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 2.9762 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 2.2173 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.3970 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 4.4552 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 3.2606 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 1.7414 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 2.1512 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.3193 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.8371 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.7236 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.6358 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 3 1 0 0 0 0 24 10 1 0 0 0 0 19 11 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 1 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 13 35 1 6 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END 3D MOL for NP0007700 (Scabronine J)RDKit 3D 55 57 0 0 0 0 0 0 0 0999 V2000 2.0250 0.7085 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -0.1230 1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -0.1963 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8635 -1.5553 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -2.5771 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -3.8086 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -4.7446 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.6426 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -1.6568 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -0.3540 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 0.3484 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.1230 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -0.9434 0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5761 -0.1691 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -2.1025 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 -1.8685 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 1.2062 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 1.9404 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.8386 -1.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1286 2.6349 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 3.9827 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 2.1513 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 1.7651 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 0.2984 -0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5871 -0.0878 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 1.7184 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 0.3973 3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.7560 3.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 0.4938 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -1.9780 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.5402 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.8420 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -3.5575 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.8881 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -1.2647 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -0.9183 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 0.3618 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 0.5185 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -2.5861 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -3.0096 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.6155 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 0.5905 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 1.7560 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 1.4440 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 2.9762 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 2.2173 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.3970 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 4.4552 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 3.2606 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 1.7414 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 2.1512 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.3193 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.8371 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.7236 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.6358 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 3 1 0 24 10 1 0 19 11 1 0 1 26 1 0 1 27 1 0 1 28 1 0 3 29 1 1 4 30 1 0 4 31 1 0 6 32 1 0 8 33 1 0 9 34 1 0 13 35 1 6 14 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 18 45 1 0 20 46 1 0 20 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 23 52 1 0 25 53 1 0 25 54 1 0 25 55 1 0 M END 3D SDF for NP0007700 (Scabronine J)Mrv1652306242119023D 55 57 0 0 0 0 999 V2000 2.0250 0.7085 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -0.1230 1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -0.1963 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8635 -1.5553 0.7804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2817 -2.5771 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -3.8086 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -4.7446 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.6426 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -1.6568 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -0.3540 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 0.3484 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.1230 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -0.9434 0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5761 -0.1691 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -2.1025 0.8429 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4166 -1.8685 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 1.2062 -1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9671 1.9404 -2.0742 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8070 1.8386 -1.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1286 2.6349 0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0363 3.9827 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 2.1513 -1.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5124 1.7651 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 0.2984 -0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5871 -0.0878 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 1.7184 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 0.3973 3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.7560 3.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 0.4938 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -1.9780 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.5402 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.8420 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -3.5575 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.8881 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -1.2647 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -0.9183 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 0.3618 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 0.5185 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -2.5861 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -3.0096 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.6155 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 0.5905 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 1.7560 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 1.4440 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 2.9762 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 2.2173 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.3970 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 4.4552 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 3.2606 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 1.7414 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 2.1512 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.3193 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.8371 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.7236 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.6358 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 3 1 0 0 0 0 24 10 1 0 0 0 0 19 11 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 1 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 13 35 1 6 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > <DATABASE_ID> NP0007700 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]([H])(C1=C2C3=C([H])C([H])=C(C([H])=O)C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])O[H])C([H])([H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C21H30O4/c1-14(11-22)16-6-7-21(13-24)9-8-20(2)17(19(16)21)5-4-15(12-23)10-18(20)25-3/h4-5,12,14,18,22,24H,6-11,13H2,1-3H3/t14-,18+,20-,21-/m1/s1 > <INCHI_KEY> YNWVJYUTUMCIQZ-ISGZNDKYSA-N > <FORMULA> C21H30O4 > <MOLECULAR_WEIGHT> 346.467 > <EXACT_MASS> 346.214409446 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 38.68050453820131 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3aS,5aR,6S)-3a-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-6-methoxy-5a-methyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]indene-8-carbaldehyde > <ALOGPS_LOGP> 2.83 > <JCHEM_LOGP> 1.117530895333335 > <ALOGPS_LOGS> -4.19 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.75226233927369 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.649725630430737 > <JCHEM_PKA_STRONGEST_BASIC> -1.0334338771953022 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 100.76530000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.22e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3aS,5aR,6S)-3a-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-6-methoxy-5a-methyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]indene-8-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007700 (Scabronine J)RDKit 3D 55 57 0 0 0 0 0 0 0 0999 V2000 2.0250 0.7085 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -0.1230 1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -0.1963 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8635 -1.5553 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -2.5771 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -3.8086 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -4.7446 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.6426 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -1.6568 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -0.3540 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 0.3484 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.1230 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -0.9434 0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5761 -0.1691 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -2.1025 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 -1.8685 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 1.2062 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 1.9404 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.8386 -1.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1286 2.6349 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 3.9827 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 2.1513 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 1.7651 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 0.2984 -0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5871 -0.0878 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 1.7184 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 0.3973 3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.7560 3.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 0.4938 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -1.9780 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.5402 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.8420 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -3.5575 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.8881 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -1.2647 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -0.9183 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 0.3618 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 0.5185 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -2.5861 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -3.0096 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.6155 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 0.5905 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 1.7560 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 1.4440 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 2.9762 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 2.2173 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.3970 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 4.4552 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 3.2606 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 1.7414 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 2.1512 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.3193 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.8371 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.7236 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.6358 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 3 1 0 24 10 1 0 19 11 1 0 1 26 1 0 1 27 1 0 1 28 1 0 3 29 1 1 4 30 1 0 4 31 1 0 6 32 1 0 8 33 1 0 9 34 1 0 13 35 1 6 14 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 18 45 1 0 20 46 1 0 20 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 23 52 1 0 25 53 1 0 25 54 1 0 25 55 1 0 M END PDB for NP0007700 (Scabronine J)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 2.025 0.709 2.963 0.00 0.00 C+0 HETATM 2 O UNK 0 1.478 -0.123 1.991 0.00 0.00 O+0 HETATM 3 C UNK 0 2.279 -0.196 0.848 0.00 0.00 C+0 HETATM 4 C UNK 0 2.864 -1.555 0.780 0.00 0.00 C+0 HETATM 5 C UNK 0 2.282 -2.577 -0.066 0.00 0.00 C+0 HETATM 6 C UNK 0 3.095 -3.809 -0.218 0.00 0.00 C+0 HETATM 7 O UNK 0 2.681 -4.745 -0.927 0.00 0.00 O+0 HETATM 8 C UNK 0 1.149 -2.643 -0.749 0.00 0.00 C+0 HETATM 9 C UNK 0 0.073 -1.657 -0.874 0.00 0.00 C+0 HETATM 10 C UNK 0 0.317 -0.354 -0.632 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.922 0.348 -0.811 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.168 0.123 -0.516 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.842 -0.943 0.167 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.576 -0.169 1.343 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.304 -2.103 0.843 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.417 -1.869 1.903 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.006 1.206 -1.264 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.967 1.940 -2.074 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.807 1.839 -1.204 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.129 2.635 0.079 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.036 3.983 -0.147 0.00 0.00 O+0 HETATM 22 C UNK 0 0.555 2.151 -1.617 0.00 0.00 C+0 HETATM 23 C UNK 0 1.512 1.765 -0.459 0.00 0.00 C+0 HETATM 24 C UNK 0 1.620 0.298 -0.374 0.00 0.00 C+0 HETATM 25 C UNK 0 2.587 -0.088 -1.548 0.00 0.00 C+0 HETATM 26 H UNK 0 2.123 1.718 2.523 0.00 0.00 H+0 HETATM 27 H UNK 0 3.064 0.397 3.226 0.00 0.00 H+0 HETATM 28 H UNK 0 1.377 0.756 3.848 0.00 0.00 H+0 HETATM 29 H UNK 0 3.154 0.494 1.052 0.00 0.00 H+0 HETATM 30 H UNK 0 2.840 -1.978 1.841 0.00 0.00 H+0 HETATM 31 H UNK 0 3.973 -1.540 0.575 0.00 0.00 H+0 HETATM 32 H UNK 0 4.032 -3.842 0.303 0.00 0.00 H+0 HETATM 33 H UNK 0 0.933 -3.558 -1.321 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.885 -1.888 -1.236 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.803 -1.265 -0.387 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.167 -0.918 1.862 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.830 0.362 1.932 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.248 0.519 0.809 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.199 -2.586 1.482 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.011 -3.010 0.310 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.363 -2.615 2.523 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.628 0.591 -1.994 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.644 1.756 -0.629 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.815 1.444 -3.077 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.340 2.976 -2.252 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.576 2.217 0.911 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.203 2.397 0.308 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.869 4.455 0.028 0.00 0.00 H+0 HETATM 49 H UNK 0 0.664 3.261 -1.685 0.00 0.00 H+0 HETATM 50 H UNK 0 0.904 1.741 -2.560 0.00 0.00 H+0 HETATM 51 H UNK 0 2.510 2.151 -0.843 0.00 0.00 H+0 HETATM 52 H UNK 0 1.210 2.319 0.422 0.00 0.00 H+0 HETATM 53 H UNK 0 3.051 0.837 -1.922 0.00 0.00 H+0 HETATM 54 H UNK 0 3.398 -0.724 -1.199 0.00 0.00 H+0 HETATM 55 H UNK 0 2.007 -0.636 -2.288 0.00 0.00 H+0 CONECT 1 2 26 27 28 CONECT 2 1 3 CONECT 3 2 4 24 29 CONECT 4 3 5 30 31 CONECT 5 4 6 8 CONECT 6 5 7 32 CONECT 7 6 CONECT 8 5 9 33 CONECT 9 8 10 34 CONECT 10 9 11 24 CONECT 11 10 12 19 CONECT 12 11 13 17 CONECT 13 12 14 15 35 CONECT 14 13 36 37 38 CONECT 15 13 16 39 40 CONECT 16 15 41 CONECT 17 12 18 42 43 CONECT 18 17 19 44 45 CONECT 19 18 20 22 11 CONECT 20 19 21 46 47 CONECT 21 20 48 CONECT 22 19 23 49 50 CONECT 23 22 24 51 52 CONECT 24 23 25 3 10 CONECT 25 24 53 54 55 CONECT 26 1 CONECT 27 1 CONECT 28 1 CONECT 29 3 CONECT 30 4 CONECT 31 4 CONECT 32 6 CONECT 33 8 CONECT 34 9 CONECT 35 13 CONECT 36 14 CONECT 37 14 CONECT 38 14 CONECT 39 15 CONECT 40 15 CONECT 41 16 CONECT 42 17 CONECT 43 17 CONECT 44 18 CONECT 45 18 CONECT 46 20 CONECT 47 20 CONECT 48 21 CONECT 49 22 CONECT 50 22 CONECT 51 23 CONECT 52 23 CONECT 53 25 CONECT 54 25 CONECT 55 25 MASTER 0 0 0 0 0 0 0 0 55 0 114 0 END SMILES for NP0007700 (Scabronine J)[H]OC([H])([H])[C@]([H])(C1=C2C3=C([H])C([H])=C(C([H])=O)C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])O[H])C([H])([H])C1([H])[H])C([H])([H])[H] INCHI for NP0007700 (Scabronine J)InChI=1S/C21H30O4/c1-14(11-22)16-6-7-21(13-24)9-8-20(2)17(19(16)21)5-4-15(12-23)10-18(20)25-3/h4-5,12,14,18,22,24H,6-11,13H2,1-3H3/t14-,18+,20-,21-/m1/s1 3D Structure for NP0007700 (Scabronine J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H30O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 346.4670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 346.21441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3aS,5aR,6S)-3a-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-6-methoxy-5a-methyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]indene-8-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3aS,5aR,6S)-3a-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-6-methoxy-5a-methyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]indene-8-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1CC(C=O)=CC=C2C3=C(CC[C@]3(CO)CC[C@@]12C)C(C)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H30O4/c1-14(11-22)16-6-7-21(13-24)9-8-20(2)17(19(16)21)5-4-15(12-23)10-18(20)25-3/h4-5,12,14,18,22,24H,6-11,13H2,1-3H3/t14?,18-,20+,21+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YNWVJYUTUMCIQZ-ISGZNDKYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28285089 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 24828243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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