Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6084
- Core Entity Id
- 9946
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxyderricin
- Name En
- Pubchem Id
- 6438503
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)C
- Molecular Formula
- C21H22O4
- Molecular Weight
- 338.4030
- Inchikey
- XDKYBPGIBVMHHB-KPKJPENVSA-N
- Inchi
- InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5112
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-hydroxyderricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxyderricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxyderricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E)-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PROPEN-1-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PROPEN-1-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
55912-03-3
Role
alias
Source
HERB_v2
Preferred
No
Name
55912-03-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL458094
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL458094
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYDROXYDERRICIN, 4-
Role
alias
Source
HERB_v2
Preferred
No
Name
HYDROXYDERRICIN, 4-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PF5YY4IV2O
Role
alias
Source
HERB_v2
Preferred
No
Name
PF5YY4IV2O
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-PF5YY4IV2O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PF5YY4IV2O
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one2-PROPEN-1-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-2-Propen-1-one, 1-(2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-55912-03-3CHEMBL458094HYDROXYDERRICIN, 4-PF5YY4IV2OUNII-PF5YY4IV2O
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010535
Npass
NPC168105
Tcmid
9991
Pub Chem
6438503
Tcmbank
TCMBANKIN039018
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
Mol Wt
338.4030000000001
Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)C
Mol Log P
4.511200000000004
In Ch Ikey
XDKYBPGIBVMHHB-KPKJPENVSA-N
Mol2 Path
/TCM_database/2007_3d_all/09992.mol2
Reference
4945
Num Hdonors
2
Drug Likeness
0.462
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)C
Herb Alias Names
55912-03-3(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-onePF5YY4IV2OUNII-PF5YY4IV2OHYDROXYDERRICIN, 4-CHEMBL458094(2E)-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE2-PROPEN-1-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-2-Propen-1-one, 1-(2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-, (E)-
Molecular Weight
338.4 g/mol
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Num Rotatable Bonds
6