IngredientID 30460

Ponasterone c

C27H44O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30460
Core Entity Id: 37043
Source Entity Count: 1
Preferred Name: Ponasterone c
Name En
Pubchem Id: 15249992
Smiles Canonical: CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)O)O)O
Molecular Formula: C27H44O8
Molecular Weight: 496.6410
Inchikey: PXCOYCUFJMMDCP-CEPQAZHYSA-N
Inchi: InChI=1S/C27H44O8/c1-14(2)17(28)11-21(31)25(5,33)20-7-9-26(34)16-10-22(32)27(35)13-19(30)18(29)12-24(27,4)15(16)6-8-23(20,26)3/h10,14-15,17-21,28-31,33-35H,6-9,11-13H2,1-5H3/t15-,17-,18-,19+,20-,21+,23+,24+,25+,26+,27+/m0/s1
Isomeric Smiles: CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.8248
Num H Donors: 7
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.2950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ponasterone c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ponasterone c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ponasterone c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-((2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-((2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2beta,3beta,5beta,22R,24S)-2,3,5,14,20,22,24-Heptahydroxycholest-7-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2beta,3beta,5beta,22R,24S)-2,3,5,14,20,22,24-Heptahydroxycholest-7-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

26191-89-9

Role

alias

Source

HERB_v2

Preferred

Name

26191-89-9

Role

alias

Source

itcmdb_public

Preferred

Name

5beta-Cholest-7-en-6-one, 2beta,3beta,5,14,20,22,24-heptahydroxy-, (22R)-

Role

alias

Source

HERB_v2

Preferred

Name

5beta-Cholest-7-en-6-one, 2beta,3beta,5,14,20,22,24-heptahydroxy-, (22R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cholest-7-en-6-one, 2,3,5,14,20,22,24-heptahydroxy-, (2beta,3beta,5beta,22R,24S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cholest-7-en-6-one, 2,3,5,14,20,22,24-heptahydroxy-, (2beta,3beta,5beta,22R,24S)-

Role

alias

Source

HERB_v2

Preferred

Name

Ponasteron

Role

alias

Source

HERB_v2

Preferred

Name

Ponasteron

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-VMC65WQM7J

Role

alias

Source

HERB_v2

Preferred

Name

UNII-VMC65WQM7J

Role

alias

Source

itcmdb_public

Preferred

Name

VMC65WQM7J

Role

alias

Source

HERB_v2

Preferred

Name

VMC65WQM7J

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-((2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-6-one(2beta,3beta,5beta,22R,24S)-2,3,5,14,20,22,24-Heptahydroxycholest-7-en-6-one26191-89-95beta-Cholest-7-en-6-one, 2beta,3beta,5,14,20,22,24-heptahydroxy-, (22R)-Cholest-7-en-6-one, 2,3,5,14,20,22,24-heptahydroxy-, (2beta,3beta,5beta,22R,24S)-PonasteronUNII-VMC65WQM7JVMC65WQM7J

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040536

Tcmid

17688

Pub Chem

1524999270679503

Tcmbank

TCMBANKIN040035

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H44O8/c1-14(2)17(28)11-21(31)25(5,33)20-7-9-26(34)16-10-22(32)27(35)13-19(30)18(29)12-24(27,4)15(16)6-8-23(20,26)3/h10,14-15,17-21,28-31,33-35H,6-9,11-13H2,1-5H3/t15-,17-,18-,19+,20-,21+,23+,24+,25+,26+,27+/m0/s1

Mol Wt

496.6410000000002

Smiles

CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)O)O)O

Mol Log P

0.8248

In Ch Ikey

PXCOYCUFJMMDCP-CEPQAZHYSA-N

Mol2 Path

/TCM_database/2007_3d_all/17702.mol2

Reference

5505

Num Hdonors

Drug Likeness

0.295

Num Hacceptors

Isomeric Smiles

CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O

Canonical Smiles

CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)O)O)O

Herb Alias Names

PonasteronVMC65WQM7J26191-89-9(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-((2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-6-oneUNII-VMC65WQM7J(2beta,3beta,5beta,22R,24S)-2,3,5,14,20,22,24-Heptahydroxycholest-7-en-6-one5beta-Cholest-7-en-6-one, 2beta,3beta,5,14,20,22,24-heptahydroxy-, (22R)-Cholest-7-en-6-one, 2,3,5,14,20,22,24-heptahydroxy-, (2beta,3beta,5beta,22R,24S)-(2.BETA.,3.BETA.,5.BETA.,22R,24S)-2,3,5,14,20,22,24-HEPTAHYDROXYCHOLEST-7-EN-6-ONE

Molecular Weight

496.6 g/mol

Molecular Formula

C27H44O8

Molecular Formula

C27H44O8

Num Rotatable Bonds