IngredientID 30459

Ponasterone b

C27H44O6

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30459
Core Entity Id: 37042
Source Entity Count: 1
Preferred Name: Ponasterone b
Name En
Pubchem Id: 12314451
Smiles Canonical: CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Molecular Formula: C27H44O6
Molecular Weight: 464.6430
Inchikey: PJYYBCXMCWDUAZ-VNHCOKMVSA-N
Inchi: InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20-,21+,22-,23+,24+,25+,26+,27+/m0/s1
Isomeric Smiles: CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)O
Cas Id
Ob Score
Mol Logp: 2.7391
Num H Donors: 5
Num H Acceptors: 6
Num Rotatable Bonds: 5
Drug Likeness: 0.4270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ponasterone B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ponasterone b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ponasterone b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

台湾罗汉松

Role

TCM_name

Source

TCMBank

Preferred

Name

TAI WAN LUO HAN SONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Nakai Podocarpus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(22R)-2alpha,3alpha,14,20,22-Pentahydroxy-5beta-cholest-7-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(22R)-2alpha,3alpha,14,20,22-Pentahydroxy-5beta-cholest-7-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

(2alpha,3alpha,5beta,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(2alpha,3alpha,5beta,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

19338-77-3

Role

alias

Source

itcmdb_public

Preferred

Name

19338-77-3

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

Ponasteron B

Role

alias

Source

itcmdb_public

Preferred

Name

Ponasteron B

Role

alias

Source

HERB_v2

Preferred

Name

RJR8EQ9RMZ

Role

alias

Source

HERB_v2

Preferred

Name

RJR8EQ9RMZ

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-RJR8EQ9RMZ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-RJR8EQ9RMZ

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

台湾罗汉松TAI WAN LUO HAN SONGNakai Podocarpus(22R)-2alpha,3alpha,14,20,22-Pentahydroxy-5beta-cholest-7-en-6-one(2R,3S,5R,9R,10R,13R,14S,17S)-17-((2R,3R)-2,3-Dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one(2alpha,3alpha,5beta,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one19338-77-35beta-Cholest-7-en-6-one, 2alpha,3alpha,14,20,22-pentahydroxy-, (22R)-Ponasteron BRJR8EQ9RMZUNII-RJR8EQ9RMZ

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040535

Tcmid

17687

Pub Chem

12314451

Tcmbank

TCMBANKIN039358

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20-,21+,22-,23+,24+,25+,26+,27+/m0/s1

Mol Wt

464.6430000000001

Mol Log P

2.739100000000004

In Ch Ikey

PJYYBCXMCWDUAZ-VNHCOKMVSA-N

Tcm Name

台湾罗汉松

Tcm Name2

TAI WAN LUO HAN SONG

Mol2 Path

/TCM_database/2007_3d_all/17701.mol2

Reference

5505

Num Hdonors

Tcm Name En

Nakai Podocarpus

Drug Likeness

0.427

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O

Herb Alias Names

Ponasteron B19338-77-3RJR8EQ9RMZ(22R)-2alpha,3alpha,14,20,22-Pentahydroxy-5beta-cholest-7-en-6-one(2R,3S,5R,9R,10R,13R,14S,17S)-17-((2R,3R)-2,3-Dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one(2R,3S,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneUNII-RJR8EQ9RMZ(2alpha,3alpha,5beta,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one5beta-Cholest-7-en-6-one, 2alpha,3alpha,14,20,22-pentahydroxy-, (22R)-

Molecular Weight

464.6 g/mol

Molecular Formula

C27H44O6

Num Rotatable Bonds