Simplexin
PubChem CID: 119045
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| Compound Synonyms | Simplexin, Wikstrotoxin D, 1404-62-2, CCRIS 707, UNII-9QZ71FI0LO, Pimelea factor P1, 9QZ71FI0LO, BRN 1673551, J37.161K, (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one, 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-, Daphnopsis factor R3, (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-DIHYDROXY-8-(HYDROXYMETHYL)-16-ISOPROPENYL-4,18-DIMETHYL-14-NONYL-9,13,15,19-TETRAOXAHEXACYCLO(12.4.1.01,11.0(SUP 2,6).0(SUP 8,10).0(SUP 12,16))NONADEC-3-EN-5-ONE, (2S,3AR,3BS,3CS,4AR,5S,5AS,8AR,8BR,9R,10AR)-5,5A-DIHYDROXY-4A-(HYDROXYMETHYL)-7,9-DIMETHYL-2-NONYL-10A-(PROP-1-EN-2-YL)-3A,3B,3C,4A,5,5A,8A,9,10,10A-DECAHYDRO-6H-2,8B-EPOXYOXIRENO(6,7)AZULENO(5,4-E)(1,3)BENZODIOXOL-6-ONE, (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one, CHEMBL444290, CHEBI:70548, 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxole, simplexin deriv., 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxole, simplexin deriv., [2S-(2.alpha.,3a.beta.,3b.beta.,3c.beta.,4a.beta.,5.beta.,5a.beta.,8a.alpha.,8b.alpha.,9.alpha.,10a.beta.)]-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, [2S-(2.alpha.,3a.beta.,3b.beta.,3c.beta.,4a.beta.,5.beta.,5a.beta.,8a.alpha.,8b.alpha.,9.alpha.,10a.beta.)]-, Q27272908, (2S-(2alpha,3abeta,3bbeta,3cbeta,4abeta,5beta,5abeta,8aalpha,8balpha,9alpha,10abeta))-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-6H-2,8b-epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, (2S-(2alpha,3abeta,3bbeta,3cbeta,4abeta,5beta,5abeta,8aalpha,8balpha,9alpha,10abeta))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | CCCCCCCCC[C@@]O[C@H][C@@]O5)C[C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAQJQYMDHBSCKO-JDVVNZBPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.206 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.781 |
| Synonyms | simplexin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC1=CCCC1=O, CO, C[C@@]1(OC)OCCO1, C[C@]1(C)O[C@H]1C |
| Compound Name | Simplexin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.323878800000001 |
| Inchi | InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1 |
| Smiles | CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all