Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16297
- Core Entity Id
- 21285
- Source Entity Count
- 1
- Preferred Name
- Deacetyllycoclavine
- Name En
- Pubchem Id
- 101518773
- Smiles Canonical
- CC1CC2C3CCCN4C3(C1)C(CCC4)C(C2O)O
- Molecular Formula
- C16H27NO2
- Molecular Weight
- 265.3970
- Inchikey
- OCUUNZFHCCKHPB-RVWUJTDLSA-N
- Inchi
- InChI=1S/C16H27NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h10-15,18-19H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-,16+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@@H]2O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6287
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetyllycoclavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deacetyllycoclavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deacetyllycoclavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
deacetyllycoclavine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022853
Tcmid
4747
Pub Chem
101518773
Tcmbank
TCMBANKIN038745
Etcm Ingredient
Deacetyllycoclavine
Itcmdb Generated
ITX-INGREDIENT-09FD85CCDB6A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H27NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h10-15,18-19H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-,16+/m0/s1
Mol Wt
265.397
Smiles
CC1CC2C3CCCN4C3(C1)C(CCC4)C(C2O)O
Mol Log P
1.6287
In Ch Ikey
OCUUNZFHCCKHPB-RVWUJTDLSA-N
Mol2 Path
/TCM_database/2007_3d_all/04748.mol2
Reference
4388
Num Hdonors
2
Drug Likeness
0.699
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C[C@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@@H]2O)O
Canonical Smiles
CC1CC2C3CCCN4C3(C1)C(CCC4)C(C2O)O
Molecular Weight
265.200
Molecular Formula
C16H27NO2
Molecular Formula
C16H27NO2
Molecular Formula
C16H27NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.380
Quantitative Estimate Of Drug Likeness（Qed）
0.699