Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2873
- Core Entity Id
- 6384
- Source Entity Count
- 1
- Preferred Name
- (2s)-heptane-1,2-diol
- Name En
- Pubchem Id
- 10606775
- Smiles Canonical
- CCCCCC(CO)O
- Molecular Formula
- C7H16O2
- Molecular Weight
- 132.2030
- Inchikey
- GCXZDAKFJKCPGK-ZETCQYMHSA-N
- Inchi
- InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3/t7-/m0/s1
- Isomeric Smiles
- CCCCC[C@@H](CO)O
- Cas Id
- 3710-31-4
- Ob Score
- 29.9100
- Mol Logp
- 0.9199
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Heptane-1,2-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-Heptane-1,2-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-heptane-1,2-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-heptane-1,2-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-heptane-1,2-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-heptane-1,2-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S)-Heptane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Heptane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
61229-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
61229-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-310444
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-310444
Role
alias
Source
itcmdb_public
Preferred
No
Name
GCXZDAKFJKCPGK-ZETCQYMHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
GCXZDAKFJKCPGK-ZETCQYMHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7071512
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7071512
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-heptanediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-Dihydroxyheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-heptane diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3710-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-13217
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50958269
Role
alias
Source
HERB_v2
Preferred
No
Name
GCXZDAKFJKCPGK-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01861287
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL153368
Role
alias
Source
HERB_v2
Preferred
No
Name
heptane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-Heptane-1,2-diol61229-00-3DB-310444GCXZDAKFJKCPGK-ZETCQYMHSA-NSCHEMBL70715121,2-heptanediol1,2-Dihydroxyheptane1,2-heptane diol3710-31-4AI3-13217DTXSID50958269GCXZDAKFJKCPGK-UHFFFAOYSA-MFCD01861287SCHEMBL153368heptane-1,2-diol
Cross References
Trusted external identifiers retained for this final record.
Cas
3710-31-4
Herb
HBIN006810HBIN000861
Tcmsp
MOL010747
Sym Map
SMIT11744
Tcm Id
9574
Pub Chem
1060677577302
Tcmbank
TCMBANKIN019439TCMBANKIN016340
Etcm Ingredient
(2S)-heptane-1,2-diol
Itcmdb Generated
ITX-INGREDIENT-6EDC788E6B4B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3/t7-/m0/s1
Mol Wt
132.203
Cas Id
3710-31-4
Smiles
CCCCCC(CO)O
Mol Log P
0.9198999999999999
Version
v1,v2
In Ch Ikey
GCXZDAKFJKCPGK-ZETCQYMHSA-N
Ob Score
29.9129.91024729.91024704
Suppress
0
Num Hdonors
2
Drug Likeness
0.546
Num Hacceptors
2
Isomeric Smiles
CCCCC[C@@H](CO)O
Molecule Weight
132.23
Canonical Smiles
CCCCCC(CO)O
Herb Alias Names
(S)-Heptane-1,2-diol61229-00-3SCHEMBL7071512GCXZDAKFJKCPGK-ZETCQYMHSA-NDB-310444
Molecular Weight
132.120
Molecular Weight
132.2
Molecular Formula
C7H16O2
Molecular Formula
C7H16O2
Molecular Formula
C7H16O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.546