Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31033
- Core Entity Id
- 37678
- Source Entity Count
- 1
- Preferred Name
- P-tolyl-methyl carbinol diferuloyl methane
- Name En
- Pubchem Id
- 5321967
- Smiles Canonical
- CC1=CC=C(C=C1)CC(C(C(=O)C=CC2=CC(=C(C=C2)O)OC)C(=O)C=CC3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C30H30O7
- Molecular Weight
- 502.5630
- Inchikey
- QFVCWQNGOCGQJL-YCRUPXPOSA-N
- Inchi
- InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/b14-10-,15-11+
- Isomeric Smiles
- CC1=CC=C(C=C1)CC(C(C(=O)/C=C/C2=CC(=C(C=C2)O)OC)C(=O)/C=C\C3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5080
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Tolyl-Methyl Carbinol Diferuloyl Methane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-tolyl-methyl carbinol diferuloyl methane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-tolyl-methyl carbinol diferuloyl methane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-Tolyl-methyl carbinol diferuloyl methane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
p-tolyl-methyl carbinol diferuloyl methane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT118
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dioneAC1NT118
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041228
Npass
NPC138208
Tcmid
21416
Sym Map
SMIT17952
Pub Chem
5321967
Tcmbank
TCMBANKIN028481
Etcm Ingredient
p-Tolyl-methyl carbinol diferuloyl methane
Itcmdb Generated
ITX-INGREDIENT-D312678D32D1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/b14-10-,15-11+
Mol Wt
502.5630000000003
Smiles
CC1=CC=C(C=C1)CC(C(C(=O)C=CC2=CC(=C(C=C2)O)OC)C(=O)C=CC3=CC(=C(C=C3)O)OC)O
Mol Log P
4.508020000000006
Version
v1,v2
In Ch Ikey
QFVCWQNGOCGQJL-YCRUPXPOSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.261
Num Hacceptors
7
Isomeric Smiles
CC1=CC=C(C=C1)CC(C(C(=O)/C=C/C2=CC(=C(C=C2)O)OC)C(=O)/C=C\C3=CC(=C(C=C3)O)OC)O
Canonical Smiles
CC1=CC=C(C=C1)CC(C(C(=O)C=CC2=CC(=C(C=C2)O)OC)C(=O)C=CC3=CC(=C(C=C3)O)OC)O
Molecular Weight
502.200
Molecular Formula
C30H30O7
Molecular Formula
C30H30O7
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.261