Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37545
- Core Entity Id
- 56451
- Source Entity Count
- 1
- Preferred Name
- 10'(z),13'(e)-heptadecadienylhydroquinone
- Name En
- Pubchem Id
- 10991557
- Smiles Canonical
- CCCC=CCC=CCCCCCCCCCC1=C(C=CC(=C1)O)O
- Molecular Formula
- C23H36O2
- Molecular Weight
- 344.5390
- Inchikey
- ZFBPWHPPYONXTQ-HTKRNXBHSA-N
- Inchi
- InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h4-5,7-8,18-20,24-25H,2-3,6,9-17H2,1H3/b5-4+,8-7-
- Isomeric Smiles
- CCC/C=C/C/C=C\CCCCCCCCCC1=C(C=CC(=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.0637
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10'(Z),13'(E)-Heptadecadienylhydroquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10'(z),13'(e)-heptadecadienylhydroquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10'(z),13'(e)-heptadecadienylhydroquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10'(z),13'(e)-heptadecadienylhydroquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-((10Z,13E)-heptadeca-10,13-dienyl)benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(10Z,13E)-heptadeca-10,13-dienyl]benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464639
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464639
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZFBPWHPPYONXTQ-HTKRNXBHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZFBPWHPPYONXTQ-HTKRNXBHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-((10Z,13E)-heptadeca-10,13-dienyl)benzene-1,4-diol2-[(10Z,13E)-heptadeca-10,13-dienyl]benzene-1,4-diolCHEMBL464639ZFBPWHPPYONXTQ-HTKRNXBHSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000207
Npass
NPC48730
Tcmid
9375
Pub Chem
10991557
Tcmbank
TCMBANKIN044412
Etcm Ingredient
10'(Z),13'(E)-Heptadecadienylhydroquinone
Itcmdb Generated
ITX-INGREDIENT-367C8532DE39
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h4-5,7-8,18-20,24-25H,2-3,6,9-17H2,1H3/b5-4+,8-7-
Mol Wt
344.5389999999999
Smiles
CCCC=CCC=CCCCCCCCCCC1=C(C=CC(=C1)O)O
Mol Log P
7.063700000000008
In Ch Ikey
ZFBPWHPPYONXTQ-HTKRNXBHSA-N
Mol2 Path
/TCM_database/2007_3d_all/09376.mol2
Reference
4662
Num Hdonors
2
Drug Likeness
0.215
Num Hacceptors
2
Isomeric Smiles
CCC/C=C/C/C=C\CCCCCCCCCC1=C(C=CC(=C1)O)O
Canonical Smiles
CCCC=CCC=CCCCCCCCCCC1=C(C=CC(=C1)O)O
Herb Alias Names
2-[(10Z,13E)-heptadeca-10,13-dienyl]benzene-1,4-diol2-((10Z,13E)-heptadeca-10,13-dienyl)benzene-1,4-diolCHEMBL464639ZFBPWHPPYONXTQ-HTKRNXBHSA-N
Molecular Weight
344.270
Molecular Weight
344.5 g/mol
Molecular Formula
C23H36O2
Molecular Formula
C23H36O2
Molecular Formula
C23H36O2
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.114
Quantitative Estimate Of Drug Likeness（Qed）
0.215