Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, literature, qherb, pherb, evidence, and monographs.
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Formula: 12Herb: 2Ingredient: 1Target: 1Links: 15
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C25H28O4
- Molecular Weight
- 392.4950
- PubChem CID
- 10408212
- CAS
- 77263-06-0
- InChIKey
- LDKAMVCGTURXMH-CPJSRVTESA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C25H28O4
- Molecular Weight
- 392.4950
- PubChem CID
- 10408212
- CAS
- 77263-06-0
- InChIKey
- LDKAMVCGTURXMH-CPJSRVTESA-N
- Inchi
- InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- CC(C)=CCc1cc2c(cc1O)OCC1c3ccc(O)c(CC=C(C)C)c3OC21
- Isomeric SMILES
- CC(C)=CCc1cc2c(cc1O)OCC1c3ccc(O)c(CC=C(C)C)c3OC21
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 5.7249
- Polar Surface Area
- 58.9200
- H-bond Donors
- 2
- H-bond Acceptors
- 4
- Rotatable Bonds
- 4
- Drug-likeness
- 0.6530
- Oral Bioavailability Score
- 13.5825
Cross References
Trusted external identifiers associated with this record.
Cas
77263-06-0
Herb
HBIN007841HBIN012220HBIN025687
Npass
NPC206224
Tcmid
7328
Tcmsp
MOL000450
Sym Map
SMIT03050
Tcm Id
8201
Pub Chem
104082125086400
Tcmbank
TCMBANKIN033454TCMBANKIN034583TCMBANKIN032350TCMBANKIN044505
Etcm Ingredient
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofurano[3,2-c]chromene-3,9-diolErythrabssin II
Itcmdb Generated
ITX-INGREDIENT-D2059025B7D1ITX-INGREDIENT-651933A41DB3ITX-INGREDIENT-1FE4CBD9EDACITX-INGREDIENT-C23341A909D3