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
- 24091
- Core Entity Id
- 29962
- Source Entity Count
- 1
- Preferred Name
- Lactarol
- Name En
- Pubchem Id
- 101634578
- Smiles Canonical
- CC(CC1=COC=C1CO)C2=CCC(C2)(C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- HKHFXLOHBNXUKB-NSHDSACASA-N
- Inchi
- InChI=1S/C15H22O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,9-11,16H,5-8H2,1-3H3/t11-/m0/s1
- Isomeric Smiles
- C[C@@H](CC1=COC=C1CO)C2=CCC(C2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6969
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lactarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lactarol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lactarol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032524
Npass
NPC253031
Tcmid
12428
Pub Chem
101634578
Tcmbank
TCMBANKIN049363
Etcm Ingredient
Lactarol
Itcmdb Generated
ITX-INGREDIENT-6EA679353914
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,9-11,16H,5-8H2,1-3H3/t11-/m0/s1
Mol Wt
234.3389999999999
Smiles
CC(CC1=COC=C1CO)C2=CCC(C2)(C)C
Mol Log P
3.696900000000003
In Ch Ikey
HKHFXLOHBNXUKB-NSHDSACASA-N
Mol2 Path
/TCM_database/2007_3d_all/12433.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.806
Num Hacceptors
2
Isomeric Smiles
C[C@@H](CC1=COC=C1CO)C2=CCC(C2)(C)C
Canonical Smiles
CC(CC1=COC=C1CO)C2=CCC(C2)(C)C
Molecular Weight
234.160
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.704
Quantitative Estimate Of Drug Likeness（Qed）
0.806