Rhodiolin
PubChem CID: 14778358
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| Compound Synonyms | Rhodiolin, 86831-53-0, Rhodiolinin, CHEMBL594871, (2R,3R)-6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-(4-hydroxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one, HY-N6841, BDBM50304348, AKOS030530361, DA-67194, MS-28932, rel-(2R,3R)-2,3-Dihydro-6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-(4-hydroxyphenyl)-7H-pyrano[2,3-f]-1,4-benzodioxin-7-one, CS-0100260, F82427 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CC(C3CCCCC3)CCC12 |
| Np Classifier Class | Flavonolignans, Flavonols |
| Deep Smiles | OC[C@H]OccO[C@@H]6cccccc6)OC)))O)))))))cccc6occccccc6))O)))))cc6=O))O))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonolignans |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OC(C3CCCCC3)COC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | B4URF0, P10481 |
| Iupac Name | (2R,3R)-6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-(4-hydroxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H20O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC(c1ccccc1)CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POVCYOFRCMBMKD-XMSQKQJNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.16 |
| Logs | -4.711 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.481 |
| Synonyms | rhodiolin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Rhodiolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 480.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.6199778571428585 |
| Inchi | InChI=1S/C25H20O10/c1-32-16-8-12(4-7-14(16)28)22-18(10-26)34-24-17(33-22)9-15(29)19-20(30)21(31)23(35-25(19)24)11-2-5-13(27)6-3-11/h2-9,18,22,26-29,31H,10H2,1H3/t18-,22-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C4=C3OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sedum Integrifolium (Plant) Rel Props:Reference:ISBN:9788172363093