Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11002
- Core Entity Id
- 15393
- Source Entity Count
- 1
- Preferred Name
- Anticancer flavonoid pmv70p691-107
- Name En
- Pubchem Id
- 56776356
- Smiles Canonical
- CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)CC(=O)C3=CC=CC=C3)OC)C
- Molecular Formula
- C22H22O5
- Molecular Weight
- 366.4130
- Inchikey
- IJIURKRYKYHLPH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
- Isomeric Smiles
- CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)CC(=O)C3=CC=CC=C3)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3437
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Flavonoid PMV70P691-107
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancer flavonoid pmv70p691-107
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer flavonoid pmv70p691-107
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anticancer flavonoid pmv70p691-107
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016335
Tcmid
1410
Pub Chem
56776356
Tcmbank
TCMBANKIN049089
Etcm Ingredient
Anticancer Flavonoid PMV70P691-107
Itcmdb Generated
ITX-INGREDIENT-79BFA3DB7A9A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
Mol Wt
366.413
Smiles
CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)CC(=O)C3=CC=CC=C3)OC)C
Mol Log P
4.343700000000004
In Ch Ikey
IJIURKRYKYHLPH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01410.mol2
Reference
5038
Num Hdonors
0
Drug Likeness
0.562
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)CC(=O)C3=CC=CC=C3)OC)C
Canonical Smiles
CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)CC(=O)C3=CC=CC=C3)OC)C
Molecular Weight
366.150
Molecular Formula
C22H22O5
Molecular Formula
C22H22O5
Molecular Formula
C22H22O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.068
Quantitative Estimate Of Drug Likeness（Qed）
0.562