Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15321
- Core Entity Id
- 20197
- Source Entity Count
- 1
- Preferred Name
- Coumingidine
- Name En
- Pubchem Id
- 101282647
- Smiles Canonical
- CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3CC2=O)(C)C)OC(=O)C)C
- Molecular Formula
- C25H39NO5
- Molecular Weight
- 433.5890
- Inchikey
- GIQFDXACYBKGLJ-IOXURETHSA-N
- Inchi
- InChI=1S/C25H39NO5/c1-15-17(13-22(29)30-12-11-26-6)7-8-18-23(15)19(28)14-20-24(3,4)21(31-16(2)27)9-10-25(18,20)5/h13,15,18,20-21,23,26H,7-12,14H2,1-6H3/b17-13+/t15-,18-,20-,21-,23-,25+/m0/s1
- Isomeric Smiles
- C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6847
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coumingidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coumingidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coumingidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coumingidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coumingidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSTWP
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,4aR,7Z)-1,1,4a,8-tetramethyl-7-[3-(methylamino)propanoyloxymethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSTWP[(2S,4aR,7Z)-1,1,4a,8-tetramethyl-7-[3-(methylamino)propanoyloxymethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021621
Tcmid
4191
Sym Map
SMIT14787
Tcm Id
222185450
Pub Chem
101282647
Tcmbank
TCMBANKIN022981
Etcm Ingredient
Coumingidine
Itcmdb Generated
ITX-INGREDIENT-FD10299B9427
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H39NO5/c1-15-17(13-22(29)30-12-11-26-6)7-8-18-23(15)19(28)14-20-24(3,4)21(31-16(2)27)9-10-25(18,20)5/h13,15,18,20-21,23,26H,7-12,14H2,1-6H3/b17-13+/t15-,18-,20-,21-,23-,25+/m0/s1
Mol Wt
433.5890000000002
Smiles
CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3CC2=O)(C)C)OC(=O)C)C
Mol Log P
3.684700000000002
Version
v1,v2
In Ch Ikey
GIQFDXACYBKGLJ-IOXURETHSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.405
Num Hacceptors
6
Isomeric Smiles
C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)C)C
Canonical Smiles
CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3CC2=O)(C)C)OC(=O)C)C
Molecular Weight
433.280
Molecular Weight
433.6 g/mol
Molecule Formula
C28H45NO6
Molecular Formula
C25H39NO5
Molecular Formula
C25H39NO5
Molecular Formula
C25H39NO5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.405