IngredientID 18377

27625-48-5

C28H40O

Relationship Network

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Herb: 11Ingredient: 1Target: 6Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18377
Core Entity Id: 23604
Source Entity Count: 1
Preferred Name: 27625-48-5
Name En
Pubchem Id: 138113709
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])C(=C3[C@]([C@@]([H])([C@@]([H])(\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H]) (C([H])([H])[H])C([H])([H])C2([H])[H])C([H])=C4[H])C4=C([H])C1=O
Molecular Formula: C28H40O
Molecular Weight: 392.6270
Inchikey: OIMXTYUHMBQQJM-HSVWHVBGSA-N
Inchi: InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
Isomeric Smiles: C[C@H](/C=C/C(C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
Cas Id: 19254-69-4
Ob Score: 15.2655
Mol Logp: 7.4591
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 4
Drug Likeness: 0.4540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ergosta-4,6,8(14),22-Tetraen-3-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

27625-48-5

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

27625-48-5

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

27625-48-5

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

27625-48-5

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ergosta-4,6,8(14),22,tetraen-3-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ergosta-4,6,8(14),22,tetraen-3-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ergosta-4,6,8(14),22,tetraen-3-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ergosta-4,6,8(14),22,tetraen-3-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ergosta-4,6,8(14),22-Tetraen-3-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

ZHU LING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Popyporus Agaric

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,9AR,9BR,11AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-9A,11A-DIMETHYL-1H,2H,3H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE

Role

alias

Source

TCMBank

Preferred

Name

(22E)-Ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(22E)-Ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

TCMBank

Preferred

Name

(22E)-Ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(22E)-Ergosta-4,6,8(14),22-tetren-3-one

Role

alias

Source

TCMBank

Preferred

Name

(22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

TCMBank

Preferred

Name

(22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(9R,10R,13R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

TCMBank

Preferred

Name

(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

TCMBank

Preferred

Name

(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

HERB_v2

Preferred

Name

19254-69-4

Role

alias

Source

HERB_v2

Preferred

Name

19254-69-4

Role

alias

Source

TCMBank

Preferred

Name

19254-69-4

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylcholesta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

TCMBank

Preferred

Name

27625-48-5

Role

alias

Source

TCMBank

Preferred

Name

AC1O5V9Q

Role

alias

Source

TCMBank

Preferred

Name

AJ-54768

Role

alias

Source

TCMBank

Preferred

Name

AK104269

Role

alias

Source

TCMBank

Preferred

Name

AKOS022184779

Role

alias

Source

TCMBank

Preferred

Name

BG01104490

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:69431

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:69431

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69431

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1801892

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1801892

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3588948

Role

alias

Source

TCMBank

Preferred

Name

Ergone

Role

alias

Source

itcmdb_public

Preferred

Name

Ergone

Role

alias

Source

HERB_v2

Preferred

Name

Ergone

Role

alias

Source

TCMBank

Preferred

Name

Ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-4,6,8(14),22-tetraen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosta-4,6,8(14),22-tetraen-3-one, (22E)-

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-4,6,8(14),22-tetraen-3-one, (22E)-

Role

alias

Source

TCMBank

Preferred

Name

Ergosta-4,6,8(14),22-tetraen-3-one, (22E)-

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-023-298-990

Role

alias

Source

TCMBank

Preferred

Name

RI51Y55U8P

Role

alias

Source

HERB_v2

Preferred

Name

RI51Y55U8P

Role

alias

Source

itcmdb_public

Preferred

Name

RI51Y55U8P

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL6365010

Role

alias

Source

TCMBank

Preferred

Name

UNII-RI51Y55U8P

Role

alias

Source

TCMBank

Preferred

Name

UNII-RI51Y55U8P

Role

alias

Source

HERB_v2

Preferred

Name

UNII-RI51Y55U8P

Role

alias

Source

itcmdb_public

Preferred

Name

W2324

Role

alias

Source

TCMBank

Preferred

Name

ZINC5761087

Role

alias

Source

TCMBank

Preferred

Name

ergosta-4,6,8(14),22,tetraen-3-one

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Ergosta-4,6,8(14),22-Tetraen-3-OneErgosta-4,6,8(14),22,tetraen-3-oneZHU LINGPopyporus Agaric(1R,9AR,9BR,11AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-9A,11A-DIMETHYL-1H,2H,3H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE(22E)-Ergosta-4,6,8(14),22-tetraen-3-one(22E)-Ergosta-4,6,8(14),22-tetren-3-one(22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one(9R,10R,13R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one19254-69-424-methylcholesta-4,6,8(14),22-tetraen-3-oneAC1O5V9QAJ-54768AK104269AKOS022184779BG01104490CHEBI:69431CHEMBL1801892CHEMBL3588948ErgoneErgosta-4,6,8(14),22-tetraen-3-one, (22E)-MolPort-023-298-990RI51Y55U8PSCHEMBL6365010UNII-RI51Y55U8PW2324ZINC5761087

Cross References

Trusted external identifiers retained for this final record.

Cas

19254-69-4

Herb

HBIN004995HBIN025503HBIN025514HBIN025515HBIN025517

Npass

NPC205917

Tcmid

25774402207246

Tcmsp

MOL000802MOL011159

Sym Map

SMIT00877SMIT03323SMIT23820

Pub Chem

138113709566766956441416

Tcmbank

TCMBANKIN039993TCMBANKIN055889TCMBANKIN059144

Etcm Ingredient

27625-48-5Ergosta-4,6,8(14),22,tetraen-3-one

Itcmdb Generated

ITX-INGREDIENT-36A4CE837490ITX-INGREDIENT-686BAA25F724ITX-INGREDIENT-B6B7EFBCF8D8ITX-INGREDIENT-FD365A02E7E8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19?,20-,24-,26+,27+,28-/m1/s1

Mol Wt

392.6270000000002

Cas Id

19254-69-4

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])C(=C3[C@]([C@@]([H])([C@@]([H])(\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H]) (C([H])([H])[H])C([H])([H])C2([H])[H])C([H])=C4[H])C4=C([H])C1=OCC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C

Mol Log P

7.459100000000008

Version

v1,v2v2

In Ch Ikey

OIMXTYUHMBQQJM-HSVWHVBGSA-NOIMXTYUHMBQQJM-TWUMTVRRSA-N

Ob Score

15.2654636715.26546367;48.3181168848.318117; 15.265464

Suppress

Tcm Name2

ZHU LING

Mol2 Path

/TCM_database/2003_3d_all/2834.mol2/TCM_database/2007_3d_all/07247.mol2

Reference

2, 6

Num Hdonors

Tcm Name En

Popyporus Agaric

Drug Likeness

0.454

Num Hacceptors

Isomeric Smiles

C[C@H](/C=C/C(C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)CC[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C

Molecule Weight

392.68

Canonical Smiles

CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C

Herb Alias Names

Ergosta-4,6,8(14),22-tetraen-3-one19254-69-4Ergosta-4,6,8(14),22-tetraen-3-one, (22E)-ErgoneUNII-RI51Y55U8PRI51Y55U8P(22E)-Ergosta-4,6,8(14),22-tetraen-3-one(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-oneCHEBI:69431(22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one

Molecular Weight

392.310

Molecular Weight

392.6 g/mol

Molecular Formula

C28H40O

Molecular Formula

C28H40O

Molecular Formula

C28H40O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.7200.969

Quantitative Estimate Of Drug Likeness（Qed）

0.454