IngredientID 25504

Makisterone b

C28H46O7

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25504
Core Entity Id: 31542
Source Entity Count: 1
Preferred Name: Makisterone b
Name En
Pubchem Id: 441830
Smiles Canonical: CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)CO
Molecular Formula: C28H46O7
Molecular Weight: 494.6690
Inchikey: ZJISPMMPECVLMY-CSUDGKPCSA-N
Inchi: InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1
Isomeric Smiles: C[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)CO
Cas Id: 20512-31-6
Ob Score: 5.5500
Mol Logp: 1.9575
Num H Donors: 6
Num H Acceptors: 7
Num Rotatable Bonds: 6
Drug Likeness: 0.3320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Makisterone B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Makisterone B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Makisterone b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Makisterone b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

makisterone B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,7-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)-2,3,7-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

20512-31-6

Role

alias

Source

itcmdb_public

Preferred

Name

20512-31-6

Role

alias

Source

HERB_v2

Preferred

Name

C08829

Role

alias

Source

itcmdb_public

Preferred

Name

C08829

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27620

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:27620

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID90282732

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID90282732

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90331638

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90331638

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01031017

Role

alias

Source

HERB_v2

Preferred

Name

LMST01031017

Role

alias

Source

itcmdb_public

Preferred

Name

makisterone b

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one20512-31-6C08829CHEBI:27620DTXCID90282732DTXSID90331638LMST01031017

Cross References

Trusted external identifiers retained for this final record.

Cas

20512-31-6

Herb

HBIN034299

Tcmid

13404

Tcmsp

MOL012292

Sym Map

SMIT13065

Pub Chem

441830

Tcmbank

TCMBANKIN035426

Etcm Ingredient

Makisterone B

Itcmdb Generated

ITX-INGREDIENT-2239A9082E10

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1

Mol Wt

494.6690000000002

Cas Id

20512-31-6

Smiles

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

Mol Log P

1.9575

Version

v1,v2

In Ch Ikey

ZJISPMMPECVLMY-CSUDGKPCSA-N

Ob Score

5.555.5500257745.550026

Suppress

Num Hdonors

Drug Likeness

0.332

Num Hacceptors

Isomeric Smiles

C[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)CO

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)CO

Herb Alias Names

20512-31-6(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-oneCHEBI:27620DTXSID90331638(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R,3R,5R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-oneDTXCID90282732LMST01031017C08829

Molecular Weight

494.320

Molecular Weight

494.66

Molecular Formula

C28H46O7

Molecular Formula

C28H46O7

Molecular Formula

C28H46O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.400

Quantitative Estimate Of Drug Likeness（Qed）

0.311