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
- 32959
- Core Entity Id
- 39827
- Source Entity Count
- 1
- Preferred Name
- Secocepharanthine
- Name En
- Pubchem Id
- 102157843
- Smiles Canonical
- CN1CCC2=CC3=C(C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3
- Molecular Formula
- C37H36N2O8
- Molecular Weight
- 636.7010
- Inchikey
- ZYINZEUJUZRZKV-NDEPHWFRSA-N
- Inchi
- InChI=1S/C37H36N2O8/c1-38-13-12-25-18-33-35(45-21-44-33)36(47-32-19-27-24(17-30(32)43-4)11-14-39(2)37(27)41)34(25)28(38)15-22-5-8-26(9-6-22)46-31-16-23(20-40)7-10-29(31)42-3/h5-10,16-20,28H,11-15,21H2,1-4H3/t28-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 6.2294
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Secocepharanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Secocepharanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Secocepharanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Secocepharanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
台湾千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN QIAN JIN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sasak Stephania*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾千金藤TAI WAN QIAN JIN TENGSasak Stephania*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043561
Npass
NPC166688
Tcmid
19593
Pub Chem
102157843
Tcmbank
TCMBANKIN045125
Etcm Ingredient
Secocepharanthine
Itcmdb Generated
ITX-INGREDIENT-7A1C7960EAD5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H36N2O8/c1-38-13-12-25-18-33-35(45-21-44-33)36(47-32-19-27-24(17-30(32)43-4)11-14-39(2)37(27)41)34(25)28(38)15-22-5-8-26(9-6-22)46-31-16-23(20-40)7-10-29(31)42-3/h5-10,16-20,28H,11-15,21H2,1-4H3/t28-/m0/s1
Mol Wt
636.7010000000002
Mol Log P
6.229400000000008
In Ch Ikey
ZYINZEUJUZRZKV-NDEPHWFRSA-N
Tcm Name
台湾千金藤
Tcm Name2
TAI WAN QIAN JIN TENG
Mol2 Path
/TCM_database/2007_3d_all/19608.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Sasak Stephania*
Drug Likeness
0.198
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC3=C(C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3
Molecular Weight
636.250
Molecular Weight
636.7 g/mol
Molecular Formula
C37H36N2O8
Molecular Formula
C37H36N2O8
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.198