IngredientID 25503

Makisterone a

C28H46O7

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Herb: 3Ingredient: 1Target: 12Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25503
Core Entity Id: 31541
Source Entity Count: 1
Preferred Name: Makisterone a
Name En
Pubchem Id: 12312687
Smiles Canonical: CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O
Molecular Formula: C28H46O7
Molecular Weight: 494.6690
Inchikey: IJRBORPEVKCEQD-JMQWOFAPSA-N
Inchi: InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3
Isomeric Smiles: CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O
Cas Id
Ob Score: 5.4640
Mol Logp: 2.1000
Num H Donors: 6
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.3440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

25- Deoxysodium Makisterone A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Makisterone A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

25- Deoxysodium Makisterone A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

25- deoxysodium makisterone A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

25-deoxysodium makisterone a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

25-deoxysodium makisterone a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Makisterone A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Makisterone A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Makisterone A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Makisterone a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Makisterone a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

LUO HUA SONG YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,14-Trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Role

alias

Source

HERB_v2

Preferred

Name

2,3,14-Trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

20137-14-8

Role

alias

Source

HERB_v2

Preferred

Name

20137-14-8

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50226672

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50226672

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:181764

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:181764

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80775

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80775

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL255034

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL255034

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60904196

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60904196

Role

alias

Source

HERB_v2

Preferred

Name

Ergost-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-

Role

alias

Source

HERB_v2

Preferred

Name

Ergost-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Ergost-7-en-b-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Ergost-7-en-b-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-

Role

alias

Source

HERB_v2

Preferred

Name

Makisteron A

Role

alias

Source

HERB_v2

Preferred

Name

Makisteron A

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

25- Deoxysodium Makisterone A25-deoxysodium makisterone aLUO HUA SONG YE(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one2,3,14-Trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one20137-14-8BDBM50226672CHEBI:181764CHEBI:80775CHEMBL255034DTXSID60904196Ergost-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-Ergost-7-en-b-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R,24R)-Makisteron A

Cross References

Trusted external identifiers retained for this final record.

Cas

20137-14-8

Herb

HBIN004610HBIN034298

Tcmid

1340340221

Tcmsp

MOL006445

Sym Map

SMIT08059SMIT20783

Pub Chem

123126871231269013356218323844059

Tcmbank

TCMBANKIN049086TCMBANKIN059318

Etcm Ingredient

Makisterone A

Itcmdb Generated

ITX-INGREDIENT-04FF2238C3BFITX-INGREDIENT-A1537CCD8D84ITX-INGREDIENT-F86860E043E5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1

Mol Wt

494.6690000000002

Smiles

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

Mol Log P

2.1

Version

v1v2

In Ch Ikey

IJRBORPEVKCEQD-JMQWOFAPSA-NIJRBORPEVKCEQD-UHFFFAOYSA-N

Ob Score

5.4645.464104543

Suppress

Tcm Name2

LUO HUA SONG YE

Mol2 Path

/TCM_database/2007_3d_all/13410.mol2

Reference

6658

Num Hdonors

Drug Likeness

0.344

Num Hacceptors

Isomeric Smiles

CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)OC[C@H](C[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)C(C)(C)O

Molecule Weight

494.74

Canonical Smiles

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

Herb Alias Names

CHEBI:1817642,3,14-Trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Molecular Weight

494.320

Molecular Formula

C28H46O7

Molecular Formula

C28H46O7

Molecular Formula

C28H46O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.547

Quantitative Estimate Of Drug Likeness（Qed）

0.322