Showing NP-Card for Phorbasin B (NP0025636)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:42:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Phorbasin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Phorbasin B is found in Phorbas. It was first documented in 2001 (McNally, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025636 (Phorbasin B)Mrv1652306192119423D 54 54 0 0 0 0 999 V2000 -0.1106 -1.9027 -4.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -0.8549 -3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -1.1081 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -2.3741 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.5173 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.8206 0.8441 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5065 -4.2583 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -3.6799 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -3.7683 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -3.6119 3.9727 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1223 -2.4291 4.9550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0363 -1.0834 4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -2.4345 5.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 0.5548 -3.8078 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4681 1.5548 -2.9655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7636 1.0159 -2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 2.8699 -3.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 3.5285 -3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 3.3675 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 4.7355 -5.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8165 4.7541 -6.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 2.5894 -4.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.2138 -4.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5401 1.3779 -3.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -1.7224 -4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -1.8680 -5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -2.9253 -3.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.2930 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -3.2404 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.6636 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -4.6046 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -4.3896 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.5209 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -5.2168 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -3.4844 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -3.9644 3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -3.5015 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -4.5437 4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.5449 5.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.2573 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -1.0152 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.9308 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -2.3152 5.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.3748 6.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -1.6187 6.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 0.3980 -4.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.7966 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.7813 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 5.4840 -4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 5.0368 -5.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 4.5841 -5.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 2.9597 -5.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.5974 -4.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.4878 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 14 15 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 14 2 1 0 0 0 0 19 20 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 3 2 0 0 0 0 23 24 1 0 0 0 0 17 15 1 0 0 0 0 15 16 1 0 0 0 0 3 4 1 0 0 0 0 2 1 1 0 0 0 0 19 22 2 0 0 0 0 6 7 1 0 0 0 0 4 5 2 0 0 0 0 9 10 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 23 14 1 0 0 0 0 11 13 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 6 0 0 0 14 46 1 6 0 0 0 15 47 1 1 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 6 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 24 54 1 0 0 0 0 16 48 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 1 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 M END 3D MOL for NP0025636 (Phorbasin B)RDKit 3D 54 54 0 0 0 0 0 0 0 0999 V2000 -0.1106 -1.9027 -4.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -0.8549 -3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -1.1081 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -2.3741 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.5173 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.8206 0.8441 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5065 -4.2583 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -3.6799 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -3.7683 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -3.6119 3.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -2.4291 4.9550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0363 -1.0834 4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -2.4345 5.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 0.5548 -3.8078 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4681 1.5548 -2.9655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7636 1.0159 -2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 2.8699 -3.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 3.5285 -3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 3.3675 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 4.7355 -5.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 4.7541 -6.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 2.5894 -4.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.2138 -4.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5401 1.3779 -3.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -1.7224 -4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -1.8680 -5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -2.9253 -3.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.2930 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -3.2404 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.6636 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -4.6046 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -4.3896 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.5209 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -5.2168 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -3.4844 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -3.9644 3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -3.5015 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -4.5437 4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.5449 5.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.2573 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -1.0152 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.9308 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -2.3152 5.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.3748 6.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -1.6187 6.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 0.3980 -4.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.7966 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.7813 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 5.4840 -4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 5.0368 -5.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 4.5841 -5.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 2.9597 -5.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.5974 -4.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.4878 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 14 15 1 0 8 9 2 0 17 18 2 0 14 2 1 0 19 20 1 0 17 19 1 0 20 21 1 0 2 3 2 0 23 24 1 0 17 15 1 0 15 16 1 0 3 4 1 0 2 1 1 0 19 22 2 0 6 7 1 0 4 5 2 0 9 10 1 0 22 23 1 0 10 11 1 0 5 6 1 0 11 12 1 0 23 14 1 0 11 13 1 0 22 52 1 0 23 53 1 6 14 46 1 6 15 47 1 1 3 28 1 0 4 29 1 0 5 30 1 0 6 31 1 6 8 35 1 0 9 36 1 0 20 49 1 0 20 50 1 0 21 51 1 0 24 54 1 0 16 48 1 0 1 25 1 0 1 26 1 0 1 27 1 0 7 32 1 0 7 33 1 0 7 34 1 0 10 37 1 0 10 38 1 0 11 39 1 1 12 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 13 45 1 0 M END 3D SDF for NP0025636 (Phorbasin B)Mrv1652306192119423D 54 54 0 0 0 0 999 V2000 -0.1106 -1.9027 -4.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -0.8549 -3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -1.1081 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -2.3741 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.5173 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.8206 0.8441 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5065 -4.2583 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -3.6799 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -3.7683 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -3.6119 3.9727 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1223 -2.4291 4.9550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0363 -1.0834 4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -2.4345 5.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 0.5548 -3.8078 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4681 1.5548 -2.9655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7636 1.0159 -2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 2.8699 -3.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 3.5285 -3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 3.3675 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 4.7355 -5.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8165 4.7541 -6.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 2.5894 -4.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.2138 -4.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5401 1.3779 -3.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -1.7224 -4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -1.8680 -5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -2.9253 -3.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.2930 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -3.2404 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.6636 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -4.6046 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -4.3896 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.5209 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -5.2168 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -3.4844 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -3.9644 3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -3.5015 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -4.5437 4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.5449 5.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.2573 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -1.0152 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.9308 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -2.3152 5.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.3748 6.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -1.6187 6.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 0.3980 -4.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.7966 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.7813 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 5.4840 -4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 5.0368 -5.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 4.5841 -5.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 2.9597 -5.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.5974 -4.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.4878 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 14 15 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 14 2 1 0 0 0 0 19 20 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 2 3 2 0 0 0 0 23 24 1 0 0 0 0 17 15 1 0 0 0 0 15 16 1 0 0 0 0 3 4 1 0 0 0 0 2 1 1 0 0 0 0 19 22 2 0 0 0 0 6 7 1 0 0 0 0 4 5 2 0 0 0 0 9 10 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 23 14 1 0 0 0 0 11 13 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 6 0 0 0 14 46 1 6 0 0 0 15 47 1 1 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 6 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 24 54 1 0 0 0 0 16 48 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 1 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 M END > <DATABASE_ID> NP0025636 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C([H])[C@@]([H])(O[H])[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C1=O > <INCHI_IDENTIFIER> InChI=1S/C20H30O4/c1-13(2)7-5-8-14(3)9-6-10-15(4)18-17(22)11-16(12-21)19(23)20(18)24/h5-6,8-11,13-14,17-18,20-22,24H,7,12H2,1-4H3/b8-5+,9-6+,15-10+/t14-,17-,18-,20+/m1/s1 > <INCHI_KEY> MJIIVQGCRUVUTN-KRSMOQPDSA-N > <FORMULA> C20H30O4 > <MOLECULAR_WEIGHT> 334.456 > <EXACT_MASS> 334.214409446 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 39.168075821893765 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4R,5R,6S)-5-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one > <ALOGPS_LOGP> 2.70 > <JCHEM_LOGP> 2.6382021319999995 > <ALOGPS_LOGS> -3.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.354562501703004 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.959697330742433 > <JCHEM_PKA_STRONGEST_BASIC> -2.8213815236501443 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 100.991 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.56e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,5R,6S)-5-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025636 (Phorbasin B)RDKit 3D 54 54 0 0 0 0 0 0 0 0999 V2000 -0.1106 -1.9027 -4.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -0.8549 -3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -1.1081 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -2.3741 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.5173 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.8206 0.8441 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5065 -4.2583 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -3.6799 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -3.7683 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -3.6119 3.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -2.4291 4.9550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0363 -1.0834 4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -2.4345 5.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 0.5548 -3.8078 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4681 1.5548 -2.9655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7636 1.0159 -2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 2.8699 -3.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 3.5285 -3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 3.3675 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 4.7355 -5.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 4.7541 -6.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 2.5894 -4.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.2138 -4.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5401 1.3779 -3.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -1.7224 -4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -1.8680 -5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -2.9253 -3.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.2930 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -3.2404 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.6636 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -4.6046 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -4.3896 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.5209 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -5.2168 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -3.4844 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -3.9644 3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -3.5015 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -4.5437 4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.5449 5.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.2573 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -1.0152 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.9308 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -2.3152 5.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.3748 6.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -1.6187 6.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 0.3980 -4.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.7966 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.7813 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 5.4840 -4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 5.0368 -5.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 4.5841 -5.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 2.9597 -5.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.5974 -4.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.4878 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 14 15 1 0 8 9 2 0 17 18 2 0 14 2 1 0 19 20 1 0 17 19 1 0 20 21 1 0 2 3 2 0 23 24 1 0 17 15 1 0 15 16 1 0 3 4 1 0 2 1 1 0 19 22 2 0 6 7 1 0 4 5 2 0 9 10 1 0 22 23 1 0 10 11 1 0 5 6 1 0 11 12 1 0 23 14 1 0 11 13 1 0 22 52 1 0 23 53 1 6 14 46 1 6 15 47 1 1 3 28 1 0 4 29 1 0 5 30 1 0 6 31 1 6 8 35 1 0 9 36 1 0 20 49 1 0 20 50 1 0 21 51 1 0 24 54 1 0 16 48 1 0 1 25 1 0 1 26 1 0 1 27 1 0 7 32 1 0 7 33 1 0 7 34 1 0 10 37 1 0 10 38 1 0 11 39 1 1 12 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 13 45 1 0 M END PDB for NP0025636 (Phorbasin B)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.111 -1.903 -4.257 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.420 -0.855 -3.211 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.509 -1.108 -1.888 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.292 -2.374 -1.220 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.412 -2.517 0.110 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.193 -3.821 0.844 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.506 -4.258 1.501 0.00 0.00 C+0 HETATM 8 C UNK 0 0.987 -3.680 1.782 0.00 0.00 C+0 HETATM 9 C UNK 0 0.984 -3.768 3.123 0.00 0.00 C+0 HETATM 10 C UNK 0 2.216 -3.612 3.973 0.00 0.00 C+0 HETATM 11 C UNK 0 2.122 -2.429 4.955 0.00 0.00 C+0 HETATM 12 C UNK 0 2.036 -1.083 4.230 0.00 0.00 C+0 HETATM 13 C UNK 0 3.331 -2.434 5.894 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.651 0.555 -3.808 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.468 1.555 -2.966 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.764 1.016 -2.677 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.657 2.870 -3.729 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.695 3.529 -3.621 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.549 3.368 -4.589 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.709 4.736 -5.171 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.817 4.754 -6.061 0.00 0.00 O+0 HETATM 22 C UNK 0 0.533 2.589 -4.758 0.00 0.00 C+0 HETATM 23 C UNK 0 0.696 1.214 -4.192 0.00 0.00 C+0 HETATM 24 O UNK 0 1.540 1.378 -3.057 0.00 0.00 O+0 HETATM 25 H UNK 0 0.876 -1.722 -4.696 0.00 0.00 H+0 HETATM 26 H UNK 0 -0.857 -1.868 -5.058 0.00 0.00 H+0 HETATM 27 H UNK 0 -0.118 -2.925 -3.875 0.00 0.00 H+0 HETATM 28 H UNK 0 -0.763 -0.293 -1.211 0.00 0.00 H+0 HETATM 29 H UNK 0 -0.020 -3.240 -1.814 0.00 0.00 H+0 HETATM 30 H UNK 0 -0.685 -1.664 0.729 0.00 0.00 H+0 HETATM 31 H UNK 0 0.077 -4.605 0.124 0.00 0.00 H+0 HETATM 32 H UNK 0 -2.292 -4.390 0.747 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.868 -3.521 2.227 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.387 -5.217 2.018 0.00 0.00 H+0 HETATM 35 H UNK 0 1.935 -3.484 1.282 0.00 0.00 H+0 HETATM 36 H UNK 0 0.061 -3.964 3.662 0.00 0.00 H+0 HETATM 37 H UNK 0 3.109 -3.502 3.345 0.00 0.00 H+0 HETATM 38 H UNK 0 2.348 -4.544 4.537 0.00 0.00 H+0 HETATM 39 H UNK 0 1.219 -2.545 5.569 0.00 0.00 H+0 HETATM 40 H UNK 0 2.009 -0.257 4.949 0.00 0.00 H+0 HETATM 41 H UNK 0 1.129 -1.015 3.621 0.00 0.00 H+0 HETATM 42 H UNK 0 2.900 -0.931 3.573 0.00 0.00 H+0 HETATM 43 H UNK 0 4.267 -2.315 5.338 0.00 0.00 H+0 HETATM 44 H UNK 0 3.385 -3.375 6.453 0.00 0.00 H+0 HETATM 45 H UNK 0 3.262 -1.619 6.621 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.231 0.398 -4.731 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.981 1.797 -2.014 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.341 1.781 -2.483 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.868 5.484 -4.387 0.00 0.00 H+0 HETATM 50 H UNK 0 0.178 5.037 -5.739 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.606 4.584 -5.507 0.00 0.00 H+0 HETATM 52 H UNK 0 1.372 2.960 -5.344 0.00 0.00 H+0 HETATM 53 H UNK 0 1.226 0.597 -4.927 0.00 0.00 H+0 HETATM 54 H UNK 0 1.725 0.488 -2.705 0.00 0.00 H+0 CONECT 1 2 25 26 27 CONECT 2 14 3 1 CONECT 3 2 4 28 CONECT 4 3 5 29 CONECT 5 4 6 30 CONECT 6 8 7 5 31 CONECT 7 6 32 33 34 CONECT 8 6 9 35 CONECT 9 8 10 36 CONECT 10 9 11 37 38 CONECT 11 10 12 13 39 CONECT 12 11 40 41 42 CONECT 13 11 43 44 45 CONECT 14 15 2 23 46 CONECT 15 14 17 16 47 CONECT 16 15 48 CONECT 17 18 19 15 CONECT 18 17 CONECT 19 20 17 22 CONECT 20 19 21 49 50 CONECT 21 20 51 CONECT 22 19 23 52 CONECT 23 24 22 14 53 CONECT 24 23 54 CONECT 25 1 CONECT 26 1 CONECT 27 1 CONECT 28 3 CONECT 29 4 CONECT 30 5 CONECT 31 6 CONECT 32 7 CONECT 33 7 CONECT 34 7 CONECT 35 8 CONECT 36 9 CONECT 37 10 CONECT 38 10 CONECT 39 11 CONECT 40 12 CONECT 41 12 CONECT 42 12 CONECT 43 13 CONECT 44 13 CONECT 45 13 CONECT 46 14 CONECT 47 15 CONECT 48 16 CONECT 49 20 CONECT 50 20 CONECT 51 21 CONECT 52 22 CONECT 53 23 CONECT 54 24 MASTER 0 0 0 0 0 0 0 0 54 0 108 0 END SMILES for NP0025636 (Phorbasin B)[H]OC([H])([H])C1=C([H])[C@@]([H])(O[H])[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C1=O INCHI for NP0025636 (Phorbasin B)InChI=1S/C20H30O4/c1-13(2)7-5-8-14(3)9-6-10-15(4)18-17(22)11-16(12-21)19(23)20(18)24/h5-6,8-11,13-14,17-18,20-22,24H,7,12H2,1-4H3/b8-5+,9-6+,15-10+/t14-,17-,18-,20+/m1/s1 3D Structure for NP0025636 (Phorbasin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H30O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 334.4560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 334.21441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R,5R,6S)-5-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R,5R,6S)-5-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-4,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C1=C([H])[C@@]([H])(O[H])[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H30O4/c1-13(2)7-5-8-14(3)9-6-10-15(4)18-17(22)11-16(12-21)19(23)20(18)24/h5-6,8-11,13-14,17-18,20-22,24H,7,12H2,1-4H3/b8-5+,9-6+,15-10+/t14-,17-,18-,20+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MJIIVQGCRUVUTN-KRSMOQPDSA-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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