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
- 11011
- Core Entity Id
- 15403
- Source Entity Count
- 1
- Preferred Name
- Anticancer lignan pmv70p691-124
- Name En
- Pubchem Id
- 11014163
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- JOVBAVJQHJYOID-WSFKTYETSA-N
- Inchi
- InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3C(=O)O2)C4=CC(=C(C=C4)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7168
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Lignan PMV70P691-124
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancer lignan pmv70p691-124
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer lignan pmv70p691-124
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anticancer lignan pmv70p691-124
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4127206
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4127206
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4127206
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016348
Npass
NPC22858
Tcmid
1425
Pub Chem
11014163
Tcmbank
TCMBANKIN040983
Etcm Ingredient
Anticancer Lignan PMV70P691-124
Itcmdb Generated
ITX-INGREDIENT-35FEC90357F2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m1/s1
Mol Wt
372.373
Smiles
COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O
Mol Log P
2.716800000000001
In Ch Ikey
JOVBAVJQHJYOID-WSFKTYETSA-N
Mol2 Path
/TCM_database/2007_3d_all/01425.mol2
Reference
5038
Num Hdonors
2
Drug Likeness
0.797
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3C(=O)O2)C4=CC(=C(C=C4)O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O
Herb Alias Names
CHEMBL4127206
Molecular Weight
372.120
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.177
Quantitative Estimate Of Drug Likeness（Qed）
0.797