IngredientID 15698

Cyasteron

C29H44O8

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 2Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15698
Core Entity Id: 20615
Source Entity Count: 1
Preferred Name: Cyasteron
Name En
Pubchem Id: 102004445
Smiles Canonical: CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O
Molecular Formula: C29H44O8
Molecular Weight: 520.6630
Inchikey: NEFYSBQJYCICOG-YSEUJXISSA-N
Inchi: InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O
Cas Id: 17086-76-9
Ob Score: 11.2040
Mol Logp: 1.8906
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.3540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cyasteron

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyasterone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyasteron

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyasteron

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyasteron

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyasterone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyasterone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyasterone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyasterone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyasterone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

鱼儿七

Role

TCM_name

Source

TCMBank

Preferred

Name

YU ER QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione

Role

alias

Source

HERB_v2

Preferred

Name

(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

17086-76-9

Role

alias

Source

HERB_v2

Preferred

Name

17086-76-9

Role

alias

Source

itcmdb_public

Preferred

Name

5-beta-Stigmast-7-en-26-oic acid, 2-beta,3-beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)-

Role

alias

Source

itcmdb_public

Preferred

Name

5-beta-Stigmast-7-en-26-oic acid, 2-beta,3-beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)-

Role

alias

Source

HERB_v2

Preferred

Name

AI3-44890

Role

alias

Source

HERB_v2

Preferred

Name

AI3-44890

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:29012

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:29012

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1736717

Role

alias

Source

SymMap_v2

Preferred

Name

Cyasteron

Role

alias

Source

HERB_v2

Preferred

Name

Cyasteron

Role

alias

Source

itcmdb_public

Preferred

Name

Cyasterone

Role

alias

Source

itcmdb_public

Preferred

Name

Cyasterone

Role

alias

Source

HERB_v2

Preferred

Name

Cyasterone

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID60937843

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60937843

Role

alias

Source

itcmdb_public

Preferred

Name

HMS2225F22

Role

alias

Source

SymMap_v2

Preferred

Name

MLS002473160

Role

alias

Source

SymMap_v2

Preferred

Name

SMR001397252

Role

alias

Source

SymMap_v2

Preferred

Name

Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone (2beta,3beta,5beta,22R,24S,25S,28R)-

Role

alias

Source

HERB_v2

Preferred

Name

Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone (2beta,3beta,5beta,22R,24S,25S,28R)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Cyasterone鱼儿七YU ER QI(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one17086-76-95-beta-Stigmast-7-en-26-oic acid, 2-beta,3-beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)-AI3-44890CHEBI:29012CHEMBL1736717DTXSID60937843HMS2225F22MLS002473160SMR001397252Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone (2beta,3beta,5beta,22R,24S,25S,28R)-

Cross References

Trusted external identifiers retained for this final record.

Cas

17086-76-9

Hit

C1268

Herb

HBIN022083HBIN022084

Npass

NPC49492

Tcmid

260764454

Tcmsp

MOL012288

Sym Map

SMIT01364SMIT13061

Tcm Id

5331

Pub Chem

102004445119444442019885541979169716256841054

Tcmbank

TCMBANKIN040861TCMBANKIN060287

Etcm Ingredient

Cyasterone

Itcmdb Generated

ITX-INGREDIENT-C2015ED08502ITX-INGREDIENT-F98B8CE95474

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

Mol Wt

520.6630000000004

Cas Id

17086-76-9

Smiles

CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O

Mol Log P

1.890600000000001

Version

v1,v2

In Ch Ikey

NEFYSBQJYCICOG-YSEUJXISSA-N

Ob Score

11.20411.204178

Suppress

Tcm Name

鱼儿七

Tcm Name2

YU ER QI

Mol2 Path

/TCM_database/2007_3d_all/04455.mol2

Reference

6, 658, 660, 693, 4483, 5501, 5508

Num Hdonors

Tcm Name En

Whiteflower Trillium

Drug Likeness

0.354

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O

Molecule Weight

520.73

Canonical Smiles

CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O

Herb Alias Names

Cyasterone17086-76-9CHEBI:29012(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-oneAI3-44890DTXSID60937843(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione5-beta-Stigmast-7-en-26-oic acid, 2-beta,3-beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)-Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone (2beta,3beta,5beta,22R,24S,25S,28R)-

Molecular Weight

520.300

Molecular Weight

520.65

Molecule Formula

C29H44O8

Molecular Formula

C29H44O8

Molecular Formula

C29H44O8

Molecular Formula

C29H44O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.845

Quantitative Estimate Of Drug Likeness（Qed）

0.280