Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14966
- Core Entity Id
- 19799
- Source Entity Count
- 1
- Preferred Name
- Cocsoline
- Name En
- Pubchem Id
- 21579624
- Smiles Canonical
- CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
- Molecular Formula
- C34H32N2O5
- Molecular Weight
- 548.6390
- Inchikey
- AFGMWONXXNDGGE-UIOOFZCWSA-N
- Inchi
- InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.6057
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cocsoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cocsoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cocsoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cocsoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C34H32N2O5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C34H32N2O5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2262845
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2262845
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15042400
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15042400
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C34H32N2O5CHEMBL2262845SCHEMBL15042400
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021210
Npass
NPC191132
Tcmid
3881
Pub Chem
21579624
Tcmbank
TCMBANKIN041341
Etcm Ingredient
Cocsoline
Itcmdb Generated
ITX-INGREDIENT-352092F96CAF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1
Mol Wt
548.6390000000004
Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
Mol Log P
6.605700000000009
In Ch Ikey
AFGMWONXXNDGGE-UIOOFZCWSA-N
Mol2 Path
/TCM_database/2007_3d_all/03881.mol2
Reference
4051
Num Hdonors
2
Drug Likeness
0.244
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
Canonical Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
Herb Alias Names
C34H32N2O5CHEMBL2262845SCHEMBL15042400
Molecular Weight
548.230
Molecular Weight
548.6 g/mol
Molecular Formula
C34H32N2O5
Molecular Formula
C34H32N2O5
Molecular Formula
C34H32N2O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.244