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
- 4269
- Core Entity Id
- 7932
- Source Entity Count
- 1
- Preferred Name
- 3-cyclohexene-1-methanol-alpha,alpha,4-trimethyl,acetate
- Name En
- Pubchem Id
- 11736872
- Smiles Canonical
- CC1=C(C(C(CC1)C(C=C)O)(C)C)COC(=O)C
- Molecular Formula
- C15H24O3
- Molecular Weight
- 252.3540
- Inchikey
- NBPPGAXOSKVEDU-JSGCOSHPSA-N
- Inchi
- InChI=1S/C15H24O3/c1-6-14(17)12-8-7-10(2)13(15(12,4)5)9-18-11(3)16/h6,12,14,17H,1,7-9H2,2-5H3/t12-,14-/m0/s1
- Isomeric Smiles
- CC1=C(C([C@@H](CC1)[C@H](C=C)O)(C)C)COC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.8491
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-cyclohexene-1-methanol-alpha,alpha,4-trimethyl,acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-cyclohexene-1-methanol-alpha,alpha,4-trimethyl,acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008407
Tcmid
42549
Pub Chem
11736872
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O3/c1-6-14(17)12-8-7-10(2)13(15(12,4)5)9-18-11(3)16/h6,12,14,17H,1,7-9H2,2-5H3/t12-,14-/m0/s1
Mol Wt
252.3539999999999
Mol Log P
2.849100000000001
In Ch Ikey
NBPPGAXOSKVEDU-JSGCOSHPSA-N
Num Hdonors
1
Drug Likeness
0.618
Num Hacceptors
3
Isomeric Smiles
CC1=C(C([C@@H](CC1)[C@H](C=C)O)(C)C)COC(=O)C
Canonical Smiles
CC1=C(C(C(CC1)C(C=C)O)(C)C)COC(=O)C
Molecular Formula
C15H24O3
Num Rotatable Bonds
4