Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6940
- Core Entity Id
- 10894
- Source Entity Count
- 1
- Preferred Name
- Tetratriacontane
- Name En
- Pubchem Id
- 123887603
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- GWVDBZWVFGFBCN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O6/c1-22-14-8-11(18)7-12(16(20)21)15(14)13(19)6-9-2-4-10(17)5-3-9/h2-5,7-8,17-18H,6H2,1H3,(H,20,21)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 14167-59-0
- Ob Score
- 7.9906
- Mol Logp
- 13.5094
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 31
- Drug Likeness
- 0.0870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-2-[2-(4-Hydroxyphenyl)Acetyl]-3-Methoxy-Benzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-2-[2-(4-Hydroxyphenyl)Acetyl]-3-Methoxy-Benzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-2-[2-(4-hydroxyphenyl)acetyl]-3-methoxy-benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Hydroxy-2-[2-(4-hydroxyphenyl)acetyl]-3-methoxy-benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-2-[2-(4-hydroxyphenyl)acetyl]-3-methoxy-benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-2-[2-(4-hydroxyphenyl)acetyl]-3-methoxy-benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetratriacontane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetratriacontane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetratriacontane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetratriacontane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14167-59-0
Role
alias
Source
HERB_v2
Preferred
No
Name
14167-59-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
94UA0738YX
Role
alias
Source
itcmdb_public
Preferred
No
Name
94UA0738YX
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-36492
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-36492
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7058622
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7058622
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 238-013-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 238-013-0
Role
alias
Source
HERB_v2
Preferred
No
Name
N-TETRATRIACONTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-TETRATRIACONTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 2998
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 2998
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-94UA0738YX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-94UA0738YX
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Hydroxy-2-[2-(4-Hydroxyphenyl)Acetyl]-3-Methoxy-Benzoic Acid14167-59-094UA0738YXAI3-36492DTXSID7058622EINECS 238-013-0N-TETRATRIACONTANENSC 2998UNII-94UA0738YX
Cross References
Trusted external identifiers retained for this final record.
Cas
14167-59-0
Herb
HBIN011574HBIN037531HBIN046124
Npass
NPC83706
Tcmid
3292834783
Tcmsp
MOL006180MOL008420
Sym Map
SMIT07837SMIT09713
Pub Chem
12388760326519
Tcmbank
TCMBANKIN015553TCMBANKIN061145
Etcm Ingredient
5-Hydroxy-2-[2-(4-hydroxyphenyl)acetyl]-3-methoxy-benzoic acid
Itcmdb Generated
ITX-INGREDIENT-BDF74A0AE326
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H14O6/c1-22-14-8-11(18)7-12(16(20)21)15(14)13(19)6-9-2-4-10(17)5-3-9/h2-5,7-8,17-18H,6H2,1H3,(H,20,21)InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
Mol Wt
302.282478.9340000000005
Cas Id
14167-59-0
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Mol Log P
13.509399999999972.23
Version
v1,v2
In Ch Ikey
GWVDBZWVFGFBCN-UHFFFAOYSA-NYKTSFZVEYRHLLQ-UHFFFAOYSA-N
Ob Score
7.9906117.9906112067.99193.33893.33832493.33832436
Suppress
0
Num Hdonors
03
Drug Likeness
0.0870.732
Num Hacceptors
05
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC1=CC(=CC(=C1C(=O)CC2=CC=C(C=C2)O)C(=O)O)O
Molecule Weight
302.3479.04
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC1=CC(=CC(=C1C(=O)CC2=CC=C(C=C2)O)C(=O)O)O
Molecular Weight
302.080
Molecular Weight
478.92
Molecular Formula
C16H14O6
Molecular Formula
C34H70
Molecular Formula
C16H14O6C34H70
Num Rotatable Bonds
315
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.732