Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34104
- Core Entity Id
- 41102
- Source Entity Count
- 1
- Preferred Name
- Strychnogucine c
- Name En
- Pubchem Id
- 134716698
- Smiles Canonical
- CC=C1CN2C3CC1C4C=CC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15
- Molecular Formula
- C42H42N4O3
- Molecular Weight
- 650.8230
- Inchikey
- LYRBFJCNZKRZPT-SUXZVHRBSA-N
- Inchi
- InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2-/t24-,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15
- Cas Id
- Ob Score
- Mol Logp
- 4.5805
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Strychnogucine C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Strychnogucine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strychnogucine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
strychnogucine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
中非马钱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG FEI MA QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Central-African Poisonnut*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL25937979
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25937979
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
中非马钱ZHONG FEI MA QIANCentral-African Poisonnut*SCHEMBL25937979
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045007
Tcmid
20398
Pub Chem
1347166985321534
Tcmbank
TCMBANKIN038695
Etcm Ingredient
strychnogucine C
Itcmdb Generated
ITX-INGREDIENT-84DD6E5603BA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2-/t24-,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1
Mol Wt
650.8230000000001
Mol Log P
4.580500000000003
In Ch Ikey
LYRBFJCNZKRZPT-SUXZVHRBSA-N
Tcm Name
中非马钱
Tcm Name2
ZHONG FEI MA QIAN
Mol2 Path
/TCM_database/2007_3d_all/20414.mol2
Reference
2018
Num Hdonors
0
Tcm Name En
Central-African Poisonnut*
Drug Likeness
0.424
Num Hacceptors
5
Isomeric Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15
Canonical Smiles
CC=C1CN2C3CC1C4C=CC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15
Herb Alias Names
SCHEMBL25937979
Molecular Weight
650.330
Molecular Weight
650.8 g/mol
Molecular Formula
C42H42N4O3
Molecular Formula
C42H42N4O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.419