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
- 1934
- Core Entity Id
- 5339
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-1,1,10-trimethyl-6,9-epidioxydecalin
- Name En
- Pubchem Id
- 538297
- Smiles Canonical
- CC1(C(CCC2(C13CCC(C2)OO3)C)O)C
- Molecular Formula
- C13H22O3
- Molecular Weight
- 226.3160
- Inchikey
- LYOJMOXGTZZPFW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H22O3/c1-11(2)10(14)5-6-12(3)8-9-4-7-13(11,12)16-15-9/h9-10,14H,4-8H2,1-3H3
- Isomeric Smiles
- CC1(C(CCC2(C13CCC(C2)OO3)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4267
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxy-1,1,10-trimethyl-6,9-epidioxydecalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-1,1,10-trimethyl-6,9-epidioxydecalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-1,1,10-trimethyl-6,9-epidioxydecalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
108511-85-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
108511-85-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL285933
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL285933
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60337066
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60337066
Role
alias
Source
itcmdb_public
Preferred
No
Name
LYOJMOXGTZZPFW-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LYOJMOXGTZZPFW-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
108511-85-93H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl-CHEMBL285933DTXSID60337066LYOJMOXGTZZPFW-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005709
Npass
NPC679
Tcmid
40808
Pub Chem
538297
Tcmbank
TCMBANKIN011778
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H22O3/c1-11(2)10(14)5-6-12(3)8-9-4-7-13(11,12)16-15-9/h9-10,14H,4-8H2,1-3H3
Mol Wt
226.316
Smiles
CC1(C(CCC2(C13CCC(C2)OO3)C)O)C
Mol Log P
2.4267
In Ch Ikey
LYOJMOXGTZZPFW-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.645
Num Hacceptors
3
Isomeric Smiles
CC1(C(CCC2(C13CCC(C2)OO3)C)O)C
Canonical Smiles
CC1(C(CCC2(C13CCC(C2)OO3)C)O)C
Herb Alias Names
3H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl-108511-85-9CHEMBL285933DTXSID60337066LYOJMOXGTZZPFW-UHFFFAOYSA-N
Molecular Weight
226.31 g/mol
Molecular Formula
C13H22O3
Molecular Formula
C13H22O3
Num Rotatable Bonds
0