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
- 782
- Core Entity Id
- 4063
- Source Entity Count
- 1
- Preferred Name
- 2,4-dimethylpentane-2,4-diol
- Name En
- Pubchem Id
- 141153
- Smiles Canonical
- CC(C)(CC(C)(C)O)O
- Molecular Formula
- C7H16O2
- Molecular Weight
- 132.2030
- Inchikey
- DBTGFWMBFZBBEF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3
- Isomeric Smiles
- CC(C)(CC(C)(C)O)O
- Cas Id
- 24892-49-7
- Ob Score
- 80.8590
- Mol Logp
- 0.9183
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dimethylpentane-2,4-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-Dimethylpentane-2,4-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-Dimethylpentane-2,4-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-dimethylpentane-2,4-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dimethylpentane-2,4-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-Dimethyl-2,4-pentanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethyl-2,4-pentanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dimethyl-2,4-pentanediol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Pentanediol, 2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Pentanediol, 2,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
24892-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
24892-49-7
Role
alias
Source
TCMBank
Preferred
No
Name
24892-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
305383_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015912515
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015912515
Role
alias
Source
itcmdb_public
Preferred
No
Name
DBTGFWMBFZBBEF-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
DBTGFWMBFZBBEF-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50179598
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50179598
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00012306
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00012306
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL38006
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL38006
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZAA89249
Role
alias
Source
HERB_v2
Preferred
No
Name
ZAA89249
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-Dimethyl-2,4-pentanediol2,4-Pentanediol, 2,4-dimethyl-24892-49-7305383_ALDRICHAKOS015912515DBTGFWMBFZBBEF-UHFFFAOYSA-DTXSID50179598MFCD00012306SCHEMBL38006ZAA89249
Cross References
Trusted external identifiers retained for this final record.
Cas
24892-49-7
Herb
HBIN004348HBIN004363
Npass
NPC73211
Tcmid
40723
Tcmsp
MOL002877
Sym Map
SMIT05046
Pub Chem
141153
Tcmbank
TCMBANKIN059110
Etcm Ingredient
2,4-Dimethylpentane-2,4-diol
Itcmdb Generated
ITX-INGREDIENT-3073C107FD2B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3
Mol Wt
132.203
Cas Id
24892-49-7
Smiles
CC(C)(CC(C)(C)O)O
Mol Log P
0.9182999999999999
Version
v1,v2
In Ch Ikey
DBTGFWMBFZBBEF-UHFFFAOYSA-N
Ob Score
80.85980.85930480.85930422
Suppress
0
Num Hdonors
2
Drug Likeness
0.586
Num Hacceptors
2
Isomeric Smiles
CC(C)(CC(C)(C)O)O
Molecule Weight
132.23
Canonical Smiles
CC(C)(CC(C)(C)O)O
Herb Alias Names
2,4-Dimethyl-2,4-pentanediol24892-49-72,4-Pentanediol, 2,4-dimethyl-MFCD00012306SCHEMBL38006DBTGFWMBFZBBEF-UHFFFAOYSA-DTXSID50179598ZAA89249AKOS015912515
Molecular Weight
132.120
Molecular Weight
132.2
Molecular Formula
C7H16O2
Molecular Formula
C7H16O2
Molecular Formula
C7H16O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.586