Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3614
- Core Entity Id
- 7204
- Source Entity Count
- 1
- Preferred Name
- 3,6,6-trimethyl bicyclo[3.1.1]-2-heptanol
- Name En
- Pubchem Id
- 92860801
- Smiles Canonical
- CC1CC2CC(C1O)C2(C)C
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- DODVNKCHFWJRHU-RYPBNFRJSA-N
- Inchi
- InChI=1S/C10H18O/c1-6-4-7-5-8(9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2C[C@@H]([C@@H]1O)C2(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0494
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,6,6-trimethyl bicyclo[3.1.1]-2-heptanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,6,6-trimethyl bicyclo[3.1.1]-2-heptanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6,6-trimethyl bicyclo[3.1.1]-2-heptanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
73348-34-2
Role
alias
Source
HERB_v2
Preferred
No
Name
73348-34-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.1]heptan-2-ol, 3,6,6-trimethyl-, (1I+/-,2I(2),3I(2),5I+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-2-ol, 3,6,6-trimethyl-, (1I+/-,2I(2),3I(2),5I+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201190587
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201190587
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
73348-34-2Bicyclo[3.1.1]heptan-2-ol, 3,6,6-trimethyl-, (1I+/-,2I(2),3I(2),5I+/-)-DTXSID201190587
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007690
Tcmid
21927
Pub Chem
92860801
Tcmbank
TCMBANKIN046460
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H18O/c1-6-4-7-5-8(9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1
Mol Wt
154.253
Smiles
CC1CC2CC(C1O)C2(C)C
Mol Log P
2.0494
In Ch Ikey
DODVNKCHFWJRHU-RYPBNFRJSA-N
Mol2 Path
/TCM_database/2007_3d_all/21943.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.566
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1C[C@H]2C[C@@H]([C@@H]1O)C2(C)C
Canonical Smiles
CC1CC2CC(C1O)C2(C)C
Herb Alias Names
DTXSID201190587Bicyclo[3.1.1]heptan-2-ol, 3,6,6-trimethyl-, (1I+/-,2I(2),3I(2),5I+/-)-73348-34-2
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
0