Rabdoternin B
PubChem CID: 3086623
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| Compound Synonyms | Rabdoternin B, 128887-81-0, (-)-Rabdoternin B, (1R,2R,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one, (1S,4aR,5S,6S,6aR,7R,9S,11aR,11bR,14R)-1,5,6,7,14-pentahydroxy-4,4-dimethyl-8-methylenedodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-12-one, (1R,2R,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-16-one, CHEMBL2407388, DTXSID60926232, 1,6,7,14,15-Pentahydroxy-7,20-epoxykaur-16-en-20-one, Kaur-16-en-20-oic acid, 1,6,7,7,14,15-hexahydroxy-, 20,7-lactone, (1alpha,6beta,7alpha,14R,15beta)-, Kaur-16-en-20-oic acid, 1,6,7,7,14,15-hexahydroxy-, 20,7-lactone, (1alpha,6beta,7alpha,14R,15beta)- |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAAQEWNSVUDRKJ-QNZWLQKMSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.874 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.467 |
| Compound Name | Rabdoternin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7703094000000004 |
| Inchi | InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-15,21-24,26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,13+,14+,15-,18-,19-,20+/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients