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
- 33906
- Core Entity Id
- 40884
- Source Entity Count
- 1
- Preferred Name
- Stemocochinin
- Name En
- Pubchem Id
- 11058214
- Smiles Canonical
- CC1CC(OC1=O)C2CCC3N2CCCC4C3C(C(O4)C5C=C(C(=O)O5)C)C
- Molecular Formula
- C22H31NO5
- Molecular Weight
- 389.4920
- Inchikey
- QAAYWVNRGVTWRB-WNYGCNNLSA-N
- Inchi
- InChI=1S/C22H31NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h10-11,13-20H,4-9H2,1-3H3/t11-,13-,14-,15-,16+,17-,18?,19+,20?/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](C(O4)C5C=C(C(=O)O5)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4562
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stemocochinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stemocochinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stemocochinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
百部属植物
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Stemona curtisii
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
百部属植物Stemona curtisii
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044764
Npass
NPC72558
Tcmid
20280
Pub Chem
11058214
Tcmbank
TCMBANKIN042757
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h10-11,13-20H,4-9H2,1-3H3/t11-,13-,14-,15-,16+,17-,18?,19+,20?/m0/s1
Mol Wt
389.4920000000001
Mol Log P
2.4562
In Ch Ikey
QAAYWVNRGVTWRB-WNYGCNNLSA-N
Tcm Name
百部属植物
Tcm Name2
Stemona curtisii
Mol2 Path
/TCM_database/2007_3d_all/20296.mol2
Reference
3409
Num Hdonors
0
Drug Likeness
0.676
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](C(O4)C5C=C(C(=O)O5)C)C
Canonical Smiles
CC1CC(OC1=O)C2CCC3N2CCCC4C3C(C(O4)C5C=C(C(=O)O5)C)C
Molecular Weight
389.5 g/mol
Molecular Formula
C22H31NO5
Num Rotatable Bonds
2