Neorautenol
PubChem CID: 11500744
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| Compound Synonyms | Neorautenol, 53766-52-2, CHEMBL1098728, (2R,10R)-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol, (2R,10R)-17,17-dimethyl-3,12,16-trioxapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol, BDBM50317432, XN161719, (-)-Neorautenol, (7aR,12aS)-7a,12a-Dihydro-3,3-dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-10-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031, P10481, P0C6E9 |
| Iupac Name | (2R,10R)-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 3.6 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGFFMQWYZCTXCM-KXBFYZLASA-N |
| Fcsp3 | 0.3 |
| Logs | -4.274 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.126 |
| Compound Name | Neorautenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.552232 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all