3,9-Dihydroxy-4-Prenyl-[6Ar
PubChem CID: 46880035
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| Compound Synonyms | TRRAP-IN-1, CHEMBL1087027, 3,9-Dihydroxy-4-prenyl-[6aR, 11aR]pterocarpan, 3,9-Dihydroxy-4-Prenyl-(6Ar, 11Ar)Pterocarpan, (6aR,11aR)-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol, (6aR,11aR)-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, BDBM50311578, HY-N12487, PD181147, CS-0911232 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (6aR,11aR)-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.2 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKYUTKLCEVEMIE-JXFKEZNVSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.662 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.773 |
| Compound Name | 3,9-Dihydroxy-4-Prenyl-[6Ar, 11Ar]Pterocarpan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8422312000000005 |
| Inchi | InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-15-19(14)23-10-16-13-6-4-12(21)9-18(13)24-20(15)16/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)O)C |
| Nring | 4.0 |
| 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