Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4305
- Core Entity Id
- 7973
- Source Entity Count
- 1
- Preferred Name
- (3 e)-3,7-dimethyl-3-octene-1,2,6,7-tetrol
- Name En
- Pubchem Id
- 15885840
- Smiles Canonical
- CC(=CCC(C(C)(C)O)O)C(CO)O
- Molecular Formula
- C10H20O4
- Molecular Weight
- 204.2660
- Inchikey
- QJGNMNVVLILWRD-QPJJXVBHSA-N
- Inchi
- InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+
- Isomeric Smiles
- C/C(=C\CC(C(C)(C)O)O)/C(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1922
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3 e)-3,7-dimethyl-3-octene-1,2,6,7-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3 e)-3,7-dimethyl-3-octene-1,2,6,7-tetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3E)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大果西番莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA GUO XI FAN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Giant Granadilla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3e)-3,7-dimethyl-3-octene-1,2,6,7-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3e)-3,7-dimethyl-3-octene-1,2,6,7-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
261949-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
261949-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174018
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174018
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201251242
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201251242
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol大果西番莲DA GUO XI FAN LIANGiant Granadilla(E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol261949-44-43,7-Dimethyl-3-octene-1,2,6,7-tetrolCHEBI:174018DTXSID201251242
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008446
Tcmid
6385
Pub Chem
15885840
Tcmbank
TCMBANKIN012528TCMBANKIN030814
Itcmdb Generated
ITX-INGREDIENT-0AADF8AE8607
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+
Mol Wt
204.266
Smiles
CC(=CCC(C(C)(C)O)O)C(CO)O
Mol Log P
-0.1921999999999999
In Ch Ikey
QJGNMNVVLILWRD-QPJJXVBHSA-N
Tcm Name
大果西番莲
Tcm Name2
DA GUO XI FAN LIAN
Mol2 Path
/TCM_database/2007_3d_all/06386.mol2
Reference
3900
Num Hdonors
4
Tcm Name En
Giant Granadilla
Drug Likeness
0.468
Num Hacceptors
4
Isomeric Smiles
C/C(=C\CC(C(C)(C)O)O)/C(CO)O
Canonical Smiles
CC(=CCC(C(C)(C)O)O)C(CO)O
Herb Alias Names
3,7-Dimethyl-3-octene-1,2,6,7-tetrol(3e)-3,7-dimethyl-3-octene-1,2,6,7-tetrolCHEBI:174018DTXSID201251242261949-44-4(E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol(-)-(3E)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol(3E)-(-)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Molecular Weight
204.26 g/mol
Molecular Formula
C10H20O4
Molecular Formula
C10H20O4
Num Rotatable Bonds
5