IngredientID 15322

Coumingine

C29H47NO6

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15322
Core Entity Id: 20198
Source Entity Count: 1
Preferred Name: Coumingine
Name En
Pubchem Id: 20054879
Smiles Canonical: CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C
Molecular Formula: C29H47NO6
Molecular Weight: 505.6960
Inchikey: LSUIBLFFCBWTAR-ZSTRPFQBSA-N
Inchi: InChI=1S/C29H47NO6/c1-18-19(15-24(32)35-14-13-30(7)8)9-10-20-26(18)21(31)16-22-28(4,5)23(11-12-29(20,22)6)36-25(33)17-27(2,3)34/h15,18,20,22-23,26,34H,9-14,16-17H2,1-8H3/b19-15+/t18-,20-,22-,23-,26-,29+/m0/s1
Isomeric Smiles: C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)CC(C)(C)O)C
Cas Id
Ob Score
Mol Logp: 4.1680
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 7
Drug Likeness: 0.4100
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Coumingine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Coumingine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

coumingine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl) 3-hydroxy-3-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

((2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl) 3-hydroxy-3-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

26241-81-6

Role

alias

Source

HERB_v2

Preferred

Name

26241-81-6

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxy-3-methylbutanoic acid (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxy-3-methylbutanoic acid (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester

Role

alias

Source

HERB_v2

Preferred

Name

346WGQ8GOR

Role

alias

Source

HERB_v2

Preferred

Name

346WGQ8GOR

Role

alias

Source

itcmdb_public

Preferred

Name

Butanoic acid, 3-hydroxy-3-methyl-, (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Butanoic acid, 3-hydroxy-3-methyl-, (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Coumingine [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Coumingine [MI]

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL5082160

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL5082160

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-346WGQ8GOR

Role

alias

Source

HERB_v2

Preferred

Name

UNII-346WGQ8GOR

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

((2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl) 3-hydroxy-3-methylbutanoate26241-81-63-Hydroxy-3-methylbutanoic acid (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester346WGQ8GORButanoic acid, 3-hydroxy-3-methyl-, (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl esterCoumingine [MI]SCHEMBL5082160UNII-346WGQ8GOR

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021622

Tcmid

4192

Tcm Id

22219222205449

Pub Chem

20054879

Tcmbank

TCMBANKIN003969

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H47NO6/c1-18-19(15-24(32)35-14-13-30(7)8)9-10-20-26(18)21(31)16-22-28(4,5)23(11-12-29(20,22)6)36-25(33)17-27(2,3)34/h15,18,20,22-23,26,34H,9-14,16-17H2,1-8H3/b19-15+/t18-,20-,22-,23-,26-,29+/m0/s1

Mol Wt

505.6960000000004

Smiles

CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C

Mol Log P

4.168000000000004

In Ch Ikey

LSUIBLFFCBWTAR-ZSTRPFQBSA-N

Num Hdonors

Drug Likeness

0.41

Num Hacceptors

Isomeric Smiles

C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)CC(C)(C)O)C

Canonical Smiles

CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C

Herb Alias Names

Coumingine [MI]UNII-346WGQ8GOR346WGQ8GOR26241-81-63-Hydroxy-3-methylbutanoic acid (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl esterButanoic acid, 3-hydroxy-3-methyl-, (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester((2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl) 3-hydroxy-3-methylbutanoate[(2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoateSCHEMBL5082160

Molecular Weight

505.7 g/mol

Molecular Formula

C29H47NO6

Molecular Formula

C29H47NO6

Num Rotatable Bonds