Decursinol
PubChem CID: 442127
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| Compound Synonyms | Decursinol, 23458-02-8, (+)-Decursinol, Smyrinol, Smirino, SFE decursinol, Decursinol [INCI], (S)-(+)-decursinol, UNII-UBI4YB704B, UBI4YB704B, CHEBI:4354, (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one, CHEMBL481657, DTXSID70178008, (S)-7-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (S)-, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (S)-(+)-, (7S)-7-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one, (7S)-7,8-dihydro-7-hydroxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one, (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano(3,2-g)chromen-8-one, (S)-7-Hydroxy-8,8-dimethyl-7,8-dihydropyrano(3,2-g)chromen-2(6H)-one, (S)-7-hydroxy-8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromen-2(6H)-one, (7S)-7-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano(3,2-g)chromen-2-one, MFCD06636641, Decursinol (Standard), MLS002472906, SCHEMBL14105325, HY-N4109R, DTXCID60100499, BGXFQDFSVDZUIW-LBPRGKRZSA-N, GLXC-03628, HMS2192M06, BCP24688, HY-N4109, BDBM50259817, AKOS008901445, DA-52393, FD158147, SMR001397017, WS-01956, CS-0032117, NS00120389, C09259, D85508, Q27068163, (7S)-7-hydroxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one, 7-Hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one #, (S)-7,8-Dihydro-7-hydroxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one, 2H,6H-Benzo[1,2-b:5,4-b']dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (7S)- |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P22303, Q96QE3, P84022, O89049, P56817 |
| Iupac Name | (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Target Id | NPT204 |
| Xlogp | 1.9 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGXFQDFSVDZUIW-LBPRGKRZSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.874 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.121 |
| Compound Name | Decursinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9165355111111109 |
| Inchi | InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1 |
| Smiles | CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all