Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24421
- Core Entity Id
- 30333
- Source Entity Count
- 1
- Preferred Name
- Lespedezol a1
- Name En
- Pubchem Id
- 10730594
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(CO2)C4=C(O3)C=C(C=C4)O
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- SMMQSMVUPDCNJU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,17H,8H2,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(CO2)C4=C(O3)C=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7064
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lespedezol a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lespedezol a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lespedezol a1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aR,11aR)-6a,11a-Dihydro-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,11aR)-6a,11a-Dihydro-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-9-hydroxypterocarpan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-9-hydroxypterocarpan
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran-9-ol, 6a,11a-dihydro-3-methoxy-, (6aR-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran-9-ol, 6a,11a-dihydro-3-methoxy-, (6aR-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6aR,11aR)-6a,11a-Dihydro-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-9-ol3-Methoxy-9-hydroxypterocarpan6H-Benzofuro[3,2-c][1]benzopyran-9-ol, 6a,11a-dihydro-3-methoxy-, (6aR-cis)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032955
Tcmid
12676
Pub Chem
10730594
Tcmbank
TCMBANKIN044394
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,17H,8H2,1H3
Mol Wt
268.268
Smiles
COC1=CC2=C(C=C1)C3=C(CO2)C4=C(O3)C=C(C=C4)O
Mol Log P
3.706400000000002
In Ch Ikey
SMMQSMVUPDCNJU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12682.mol2
Reference
2356
Num Hdonors
1
Drug Likeness
0.731
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(CO2)C4=C(O3)C=C(C=C4)O
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(CO2)C4=C(O3)C=C(C=C4)O
Herb Alias Names
6H-Benzofuro[3,2-c][1]benzopyran-9-ol, 6a,11a-dihydro-3-methoxy-, (6aR-cis)-(6aR,11aR)-6a,11a-Dihydro-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-9-ol3-Methoxy-9-hydroxypterocarpan
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Num Rotatable Bonds
1