Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11023
- Core Entity Id
- 15416
- Source Entity Count
- 1
- Preferred Name
- Anticancerstilbenoid pmv70p691-040
- Name En
- Pubchem Id
- 636928
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)O)C
- Molecular Formula
- C19H20O3
- Molecular Weight
- 296.3660
- Inchikey
- BWCJJGGZRYKPID-SNAWJCMRSA-N
- Inchi
- InChI=1S/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4+
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4825
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Stilbenoid PMV70P691-040
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancerstilbenoid pmv70p691-040
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anticancerstilbenoid pmv70p691-040
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anticancerstilbenoid pmv70p691-040
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-benzenediol, 5-[(E)-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-benzenediol, 5-[(E)-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-( , -Dimethylallyl)resveratrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-( , -Dimethylallyl)resveratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(gamma,gamma-Dimethylallyl)resveratrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(gamma,gamma-Dimethylallyl)resveratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-{(E)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]vinyl}benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-{(E)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]vinyl}benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50269596
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50269596
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457145
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457145
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22192930
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22192930
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Anticancer Stilbenoid PMV70P691-0401,3-benzenediol, 5-[(E)-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethenyl]-3-( , -Dimethylallyl)resveratrol3-(gamma,gamma-Dimethylallyl)resveratrol5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol5-{(E)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]vinyl}benzene-1,3-diol5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diolBDBM50269596CHEMBL457145SCHEMBL22192930
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016360
Npass
NPC165770
Tcmid
1444
Pub Chem
636928
Tcmbank
TCMBANKIN012449
Etcm Ingredient
Anticancer Stilbenoid PMV70P691-040
Itcmdb Generated
ITX-INGREDIENT-CE061B3DF543
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4+
Mol Wt
296.366
Smiles
CC(=CCC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)O)C
Mol Log P
4.482500000000005
In Ch Ikey
BWCJJGGZRYKPID-SNAWJCMRSA-N
Num Hdonors
3
Drug Likeness
0.575
Num Hacceptors
3
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)O)C
Herb Alias Names
3-(gamma,gamma-Dimethylallyl)resveratrolCHEMBL4571455-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol3-( , -Dimethylallyl)resveratrol3-(dimethylallyl)resveratrolSCHEMBL22192930BDBM502695965-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diol1,3-benzenediol, 5-[(E)-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethenyl]-5-{(E)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]vinyl}benzene-1,3-diol
Molecular Weight
296.140
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.575