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
- 10993
- Core Entity Id
- 15383
- Source Entity Count
- 1
- Preferred Name
- Anticancer flavonoid pmv70p691-018
- Name En
- Pubchem Id
- 10007411
- Smiles Canonical
- C1=CC(=C(C=C1C(=C2C(=O)C3=C(O2)C=C(C=C3)O)C(=C4C(=O)C5=C(O4)C=C(C=C5)O)C6=CC(=C(C=C6)O)O)O)O
- Molecular Formula
- C30H18O10
- Molecular Weight
- 538.4640
- Inchikey
- MZVYXDUSVXNKLC-IDDWGTJGSA-N
- Inchi
- InChI=1S/C30H18O10/c31-15-3-5-17-23(11-15)39-29(27(17)37)25(13-1-7-19(33)21(35)9-13)26(14-2-8-20(34)22(36)10-14)30-28(38)18-6-4-16(32)12-24(18)40-30/h1-12,31-36H/b29-25-,30-26-
- Isomeric Smiles
- C1=CC(=C(C=C1/C(=C\2/OC3=C(C2=O)C=CC(=C3)O)/C(=C/4\OC5=C(C4=O)C=CC(=C5)O)/C6=CC(=C(C=C6)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5932
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Flavonoid PMV70P691-018
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancer flavonoid pmv70p691-018
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anticancer flavonoid pmv70p691-018
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anticancer flavonoid pmv70p691-018
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL523383
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL523383
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3064769
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3064769
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL523383SCHEMBL3064769
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016325
Npass
NPC231758
Tcmid
1400
Pub Chem
10007411
Tcmbank
TCMBANKIN049939
Etcm Ingredient
Anticancer Flavonoid PMV70P691-018
Itcmdb Generated
ITX-INGREDIENT-6F61287643F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H18O10/c31-15-3-5-17-23(11-15)39-29(27(17)37)25(13-1-7-19(33)21(35)9-13)26(14-2-8-20(34)22(36)10-14)30-28(38)18-6-4-16(32)12-24(18)40-30/h1-12,31-36H/b29-25-,30-26-
Mol Wt
538.4640000000004
Smiles
C1=CC(=C(C=C1C(=C2C(=O)C3=C(O2)C=C(C=C3)O)C(=C4C(=O)C5=C(O4)C=C(C=C5)O)C6=CC(=C(C=C6)O)O)O)O
Mol Log P
4.593200000000007
In Ch Ikey
MZVYXDUSVXNKLC-IDDWGTJGSA-N
Mol2 Path
/TCM_database/2007_3d_all/01400.mol2
Reference
5038
Num Hdonors
6
Drug Likeness
0.16
Num Hacceptors
10
Isomeric Smiles
C1=CC(=C(C=C1/C(=C\2/OC3=C(C2=O)C=CC(=C3)O)/C(=C/4\OC5=C(C4=O)C=CC(=C5)O)/C6=CC(=C(C=C6)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C(=C2C(=O)C3=C(O2)C=C(C=C3)O)C(=C4C(=O)C5=C(O4)C=C(C=C5)O)C6=CC(=C(C=C6)O)O)O)O
Herb Alias Names
CHEMBL523383SCHEMBL3064769
Molecular Weight
538.090
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.160