IngredientID 36737

Withacoagin

C28H38O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36737
Core Entity Id: 44030
Source Entity Count: 1
Preferred Name: Withacoagin
Name En
Pubchem Id: 14236709
Smiles Canonical: CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C=CC5(C4(C(=O)C=CC5)C)O)C)O)C
Molecular Formula: C28H38O5
Molecular Weight: 454.6070
Inchikey: UYRXFMXVVKNLDH-VHXUWDKCSA-N
Inchi: InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-9-8-19-18-10-14-28(32)12-6-7-22(29)26(28,4)20(18)11-13-25(19,21)3/h6-7,10,14,18-21,23,31-32H,8-9,11-13,15H2,1-5H3/t18-,19-,20-,21-,23+,25-,26-,27+,28-/m0/s1
Isomeric Smiles: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=C[C@@]5([C@@]4(C(=O)C=CC5)C)O)C)O)C
Cas Id
Ob Score
Mol Logp: 4.2842
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.4810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Withacoagin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Withacoagin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Withacoagin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Withacoagin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

催眠睡茄

Role

TCM_name

Source

TCMBank

Preferred

Name

CUI MIAN SHUI QIE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Somniferous Withania

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Withacoagin

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Withacoagin

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-2-((1R)-1-hydroxy-1-((5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-((1R)-1-hydroxy-1-((5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

119539-81-0

Role

alias

Source

itcmdb_public

Preferred

Name

119539-81-0

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-2,6,24-trien-26-oic acid, 5,20,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,22R)-

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-2,6,24-trien-26-oic acid, 5,20,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,22R)-

Role

alias

Source

itcmdb_public

Preferred

Name

P6T7X0Q5M9

Role

alias

Source

HERB_v2

Preferred

Name

P6T7X0Q5M9

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL26323835

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL26323835

Role

alias

Source

HERB_v2

Preferred

Name

UNII-P6T7X0Q5M9

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-P6T7X0Q5M9

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

催眠睡茄CUI MIAN SHUI QIESomniferous Withania(+)-Withacoagin(2R)-2-((1R)-1-hydroxy-1-((5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one119539-81-0Ergosta-2,6,24-trien-26-oic acid, 5,20,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,22R)-P6T7X0Q5M9SCHEMBL26323835UNII-P6T7X0Q5M9

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048297

Npass

NPC183943

Tcmid

22682

Pub Chem

14236709

Tcmbank

TCMBANKIN041950

Etcm Ingredient

Withacoagin

Itcmdb Generated

ITX-INGREDIENT-A80C2E6EAD47

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-9-8-19-18-10-14-28(32)12-6-7-22(29)26(28,4)20(18)11-13-25(19,21)3/h6-7,10,14,18-21,23,31-32H,8-9,11-13,15H2,1-5H3/t18-,19-,20-,21-,23+,25-,26-,27+,28-/m0/s1

Mol Wt

454.6070000000002

Mol Log P

4.284200000000004

In Ch Ikey

UYRXFMXVVKNLDH-VHXUWDKCSA-N

Tcm Name

催眠睡茄

Tcm Name2

CUI MIAN SHUI QIE

Mol2 Path

/TCM_database/2007_3d_all/22698.mol2

Reference

4198

Num Hdonors

Tcm Name En

Somniferous Withania

Drug Likeness

0.481

Num Hacceptors

Isomeric Smiles

CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=C[C@@]5([C@@]4(C(=O)C=CC5)C)O)C)O)C

Canonical Smiles

CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C=CC5(C4(C(=O)C=CC5)C)O)C)O)C

Herb Alias Names

(+)-WithacoaginUNII-P6T7X0Q5M9P6T7X0Q5M9119539-81-0Ergosta-2,6,24-trien-26-oic acid, 5,20,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,22R)-ERGOSTA-2,6,24-TRIEN-26-OIC ACID, 5,20,22-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (5.ALPHA.,22R)-(2R)-2-((1R)-1-hydroxy-1-((5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one(2R)-2-[(1R)-1-hydroxy-1-[(5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-oneSCHEMBL26323835

Molecular Weight

454.270

Molecular Weight

454.6 g/mol

Molecular Formula

C28H38O5

Molecular Formula

C28H38O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.660

Quantitative Estimate Of Drug Likeness（Qed）

0.481