IngredientID 36753

Withanone

C28H38O6

Relationship Network

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36753
Core Entity Id: 44047
Source Entity Count: 1
Preferred Name: Withanone
Name En
Pubchem Id: 21679027
Smiles Canonical: CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
Molecular Formula: C28H38O6
Molecular Weight: 470.6060
Inchikey: FAZIYUIDUNHZRG-PCTWTJKKSA-N
Inchi: InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
Isomeric Smiles: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C
Cas Id
Ob Score
Mol Logp: 3.4954
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.4740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Withanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Withanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Withanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Withanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

费城酸浆

Role

TCM_name

Source

TCMBank

Preferred

Name

FEI CHENG SUAN JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Philadelphia Groundcherry*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

(22R)-5alpha,17alpha-Dihydroxy-6alpha,7alpha

Role

alias

Source

HERB_v2

Preferred

Name

(22R)-5alpha,17alpha-Dihydroxy-6alpha,7alpha

Role

alias

Source

itcmdb_public

Preferred

Name

(5alpha,6alpha,7alpha,22R)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(5alpha,6alpha,7alpha,22R)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione

Role

alias

Source

HERB_v2

Preferred

Name

27570-38-3

Role

alias

Source

HERB_v2

Preferred

Name

27570-38-3

Role

alias

Source

itcmdb_public

Preferred

Name

6,7-epoxy-5,17-dihydroxy-1-oxowitha-2,24-dienolide

Role

alias

Source

itcmdb_public

Preferred

Name

6,7-epoxy-5,17-dihydroxy-1-oxowitha-2,24-dienolide

Role

alias

Source

HERB_v2

Preferred

Name

GY036XA633

Role

alias

Source

HERB_v2

Preferred

Name

GY036XA633

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-179884

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-179884

Role

alias

Source

HERB_v2

Preferred

Name

UNII-GY036XA633

Role

alias

Source

HERB_v2

Preferred

Name

UNII-GY036XA633

Role

alias

Source

itcmdb_public

Preferred

Name

compound 11 [PMID: 30776236]

Role

alias

Source

itcmdb_public

Preferred

Name

compound 11 [PMID: 30776236]

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

费城酸浆FEI CHENG SUAN JIANGPhiladelphia Groundcherry*(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one(22R)-5alpha,17alpha-Dihydroxy-6alpha,7alpha(5alpha,6alpha,7alpha,22R)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione27570-38-36,7-epoxy-5,17-dihydroxy-1-oxowitha-2,24-dienolideGY036XA633NSC-179884UNII-GY036XA633compound 11 [PMID: 30776236]

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048312

Npass

NPC179634

Tcmid

22689

Pub Chem

21679027

Tcmbank

TCMBANKIN044289

Etcm Ingredient

Withanone

Itcmdb Generated

ITX-INGREDIENT-FD8269E4897E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1

Mol Wt

470.6060000000002

Mol Log P

3.495400000000003

In Ch Ikey

FAZIYUIDUNHZRG-PCTWTJKKSA-N

Tcm Name

费城酸浆

Tcm Name2

FEI CHENG SUAN JIANG

Mol2 Path

/TCM_database/2007_3d_all/22705.mol2

Reference

5038, 5329

Num Hdonors

Tcm Name En

Philadelphia Groundcherry*

Drug Likeness

0.474

Num Hacceptors

Isomeric Smiles

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C

Canonical Smiles

CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C

Herb Alias Names

27570-38-3NSC-179884UNII-GY036XA633(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-oneGY036XA6336,7-epoxy-5,17-dihydroxy-1-oxowitha-2,24-dienolide(22R)-5alpha,17alpha-Dihydroxy-6alpha,7alphacompound 11 [PMID: 30776236](5alpha,6alpha,7alpha,22R)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione

Molecular Weight

470.270

Molecular Weight

470.6 g/mol

Molecular Formula

C28H38O6

Molecular Formula

C28H38O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.689

Quantitative Estimate Of Drug Likeness（Qed）

0.364