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
- 35162
- Core Entity Id
- 42269
- Source Entity Count
- 1
- Preferred Name
- Thellungianol
- Name En
- Pubchem Id
- 3025956
- Smiles Canonical
- CCCCC1(CC(C(C(C1)O)O)O)O
- Molecular Formula
- C10H20O4
- Molecular Weight
- 204.2660
- Inchikey
- AQMAVSQMURUBIB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H20O4/c1-2-3-4-10(14)5-7(11)9(13)8(12)6-10/h7-9,11-14H,2-6H2,1H3
- Isomeric Smiles
- CCCCC1(CC(C(C(C1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2158
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thellungianol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thellungianol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thellungianol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,5-Cyclohexanetetrol, 5-butyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,5-Cyclohexanetetrol, 5-butyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
205245-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
205245-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Butyl-1,2,3,5-cyclohexanetetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Butyl-1,2,3,5-cyclohexanetetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-butylcyclohexane-1,2,3,5-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-butylcyclohexane-1,2,3,5-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40942697
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40942697
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,5-Cyclohexanetetrol, 5-butyl-205245-82-55-Butyl-1,2,3,5-cyclohexanetetrol5-butylcyclohexane-1,2,3,5-tetrolDTXSID40942697
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046279
Npass
NPC291521
Tcmid
21293
Pub Chem
3025956
Tcmbank
TCMBANKIN029968
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H20O4/c1-2-3-4-10(14)5-7(11)9(13)8(12)6-10/h7-9,11-14H,2-6H2,1H3
Mol Wt
204.266
Smiles
CCCCC1(CC(C(C(C1)O)O)O)O
Mol Log P
-0.2158
In Ch Ikey
AQMAVSQMURUBIB-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.512
Num Hacceptors
4
Isomeric Smiles
CCCCC1(CC(C(C(C1)O)O)O)O
Canonical Smiles
CCCCC1(CC(C(C(C1)O)O)O)O
Herb Alias Names
205245-82-55-Butyl-1,2,3,5-cyclohexanetetrol1,2,3,5-Cyclohexanetetrol, 5-butyl-5-butylcyclohexane-1,2,3,5-tetrolDTXSID40942697
Molecular Weight
204.26 g/mol
Molecular Formula
C10H20O4
Molecular Formula
C10H20O4
Num Rotatable Bonds
3