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
- 16267
- Core Entity Id
- 21250
- Source Entity Count
- 1
- Preferred Name
- Dauricoline
- Name En
- Pubchem Id
- 101697047
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O
- Molecular Formula
- C36H40N2O6
- Molecular Weight
- 596.7240
- Inchikey
- RAZBVKXQVFAIFI-LOYHVIPDSA-N
- Inchi
- InChI=1S/C36H40N2O6/c1-37-13-11-24-18-32(40)34(42-3)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-35(43-4)33(41)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O
- Cas Id
- 29550-42-3
- Ob Score
- 0.9160
- Mol Logp
- 6.1563
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dauricoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dauricoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dauricoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dauricoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dauricoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dauricoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
BIAN FU GE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asiatic Moonseed Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BIAN FU GE GENAsiatic Moonseed Root
Cross References
Trusted external identifiers retained for this final record.
Cas
29550-42-3
Herb
HBIN022785
Tcmid
4686
Tcmsp
MOL012916
Sym Map
SMIT13637
Pub Chem
101697047
Tcmbank
TCMBANKIN049656
Etcm Ingredient
dauricoline
Itcmdb Generated
ITX-INGREDIENT-153E1F16C782
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H40N2O6/c1-37-13-11-24-18-32(40)34(42-3)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-35(43-4)33(41)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1
Mol Wt
596.7240000000004
Cas Id
29550-42-3
Mol Log P
6.156300000000011
Version
v1,v2
In Ch Ikey
RAZBVKXQVFAIFI-LOYHVIPDSA-N
Ob Score
0.9160.9160040.916004274
Suppress
0
Tcm Name2
BIAN FU GE GEN
Mol2 Path
/TCM_database/2007_3d_all/04687.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Asiatic Moonseed Root
Drug Likeness
0.223
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O
Molecule Weight
596.78
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O
Molecular Weight
596.290
Molecular Weight
596.71
Molecular Formula
C36H40N2O6
Molecular Formula
C36H40N2O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.956
Quantitative Estimate Of Drug Likeness（Qed）
0.223