Geumonoid
PubChem CID: 482574
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| Compound Synonyms | Geumonoid, CHEBI:65959, (1R,4aR,8aS)-6-[[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methyl]-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid, (1R,4aR,8aS)-6-{[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyldecahydronaphthalen-2-yl]methyl}-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid, (1R,4aR,8aS)-6-(((1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl)-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid, (1R,4AR,8as)-6-(((1R,2S,4ar,6R,7R,8ar)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyldecahydronaphthalen-2-yl)methyl)-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylate, (1R,4AR,8as)-6-(((1R,2S,4ar,6R,7R,8ar)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyldecahydronaphthalen-2-yl)methyl)-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid, (1R,4AR,8as)-6-{[(1R,2S,4ar,6R,7R,8ar)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyldecahydronaphthalen-2-yl]methyl}-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylate, Q27134460, (1R,4aR,8aS)-6-((1R,2S,4aR,6R,7R,8aR)-2-Acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-decahydro-naphthalen-2-ylmethyl)-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydro-naphthalene-1-carboxylic acid, (1R,4aR,8aS)-6-[[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-decalin-2-yl]methyl]-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid, 305365-95-1 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aR,8aS)-6-[[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methyl]-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYKBQWDGVKFSAL-FAPPRUROSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.129 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.773 |
| Compound Name | Geumonoid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.863196600000001 |
| Inchi | InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1[C@]2(C[C@H]([C@@H](C([C@@H]2CC[C@@]1(CC3=C[C@]4(CCC[C@@]([C@H]4C=C3)(C)C(=O)O)C)C(=O)C)(C)C)O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients