Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3746
- Core Entity Id
- 7350
- Source Entity Count
- 1
- Preferred Name
- 3,9-dimethoxypterocarpan
- Name En
- Pubchem Id
- 454892
- Smiles Canonical
- COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.3110
- Inchikey
- VPGIGLKLCFOWDN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3135
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,9-Dimethoxypterocarpan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,9-dimethoxypterocarpan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,9-dimethoxypterocarpan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,9-dimethoxypterocarpan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Homopterocarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Homopterocarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-6a,11a-Dihydro-3,9-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-6a,11a-Dihydro-3,9-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baphinitone
Role
alias
Source
HERB_v2
Preferred
No
Name
Baphinitone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL277682
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL277682
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12810250
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12810250
Role
alias
Source
itcmdb_public
Preferred
No
Name
VPGIGLKLCFOWDN-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
VPGIGLKLCFOWDN-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
VPGIGLKLCFOWDN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
VPGIGLKLCFOWDN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Homopterocarpin(6aR,11aR)-6a,11a-Dihydro-3,9-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR-cis)-BaphinitoneCHEMBL277682SCHEMBL12810250VPGIGLKLCFOWDN-UHFFFAOYSA-VPGIGLKLCFOWDN-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007847
Npass
NPC199963
Tcmid
6289
Pub Chem
454892
Tcmbank
TCMBANKIN039401TCMBANKIN061886
Etcm Ingredient
3,9-Dimethoxypterocarpan
Itcmdb Generated
ITX-INGREDIENT-BF26AE7FA26F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3
Mol Wt
284.311
Smiles
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC
Mol Log P
3.313500000000002
In Ch Ikey
VPGIGLKLCFOWDN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06290.mol2
Reference
5, 658, 1521, 4095
Num Hdonors
0
Drug Likeness
0.847
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC
Canonical Smiles
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC
Herb Alias Names
Baphinitone(-)-Homopterocarpin3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromeneCHEMBL277682SCHEMBL12810250VPGIGLKLCFOWDN-UHFFFAOYSA-6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR-cis)-VPGIGLKLCFOWDN-UHFFFAOYSA-N(6aR,11aR)-6a,11a-Dihydro-3,9-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran(-)-Homopterocarpin
Molecular Weight
284.100
Molecular Weight
284.31 g/mol
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.820
Quantitative Estimate Of Drug Likeness（Qed）
0.847