Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8155
- Core Entity Id
- 12237
- Source Entity Count
- 1
- Preferred Name
- 7,8-dihydroxy-isobutyryl-thymol
- Name En
- Pubchem Id
- 5316783
- Smiles Canonical
- CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O
- Molecular Formula
- C14H20O5
- Molecular Weight
- 268.3090
- Inchikey
- OHCHAAIKJDAFAY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(3,18)11-5-4-10(7-15)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3
- Isomeric Smiles
- CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2912
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,8-Dihydroxy-isobutyryl-thymol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,8-dihydroxy-isobutyryl-thymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,8-dihydroxy-isobutyryl-thymol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,8-dihydroxy-isobutyryl-thymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:229035
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229035
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:229035[2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012986
Npass
NPC162677
Tcmid
5920
Pub Chem
5316783
Tcmbank
TCMBANKIN003794
Etcm Ingredient
7,8-Dihydroxy-isobutyryl-thymol
Itcmdb Generated
ITX-INGREDIENT-1266B6C33A9B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(3,18)11-5-4-10(7-15)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3
Mol Wt
268.309
Smiles
CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O
Mol Log P
1.2912
In Ch Ikey
OHCHAAIKJDAFAY-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.7
Num Hacceptors
5
Isomeric Smiles
CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O
Canonical Smiles
CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O
Herb Alias Names
CHEBI:229035[2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate
Molecular Weight
268.130
Molecular Formula
C14H20O5
Molecular Formula
C14H20O5
Molecular Formula
C14H20O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.700