IngredientID 17639

Dtx

C23H34O4

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Herb: 4Ingredient: 1Target: 13Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17639
Core Entity Id: 22777
Source Entity Count: 1
Preferred Name: Dtx
Name En
Pubchem Id: 4369270
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H]) ([H])C5([H])[H])[C@@]5([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C23H34O4
Molecular Weight: 374.5210
Inchikey: XZTUSOXSLKTKJQ-CESUGQOBSA-N
Inchi: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
Isomeric Smiles: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
Cas Id
Ob Score: 15.7760
Mol Logp: 3.6043
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.6880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dtx

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Digitoxigenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Digitoxigenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Digitoxigenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Digitoxigenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dtx

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dtx

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dtx

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

福寿草

Role

TCM_name

Source

TCMBank

Preferred

Name

FU SHOU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Amur Adonis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

143-62-4

Role

alias

Source

HERB_v2

Preferred

Name

143-62-4

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

Cerberigenin

Role

alias

Source

itcmdb_public

Preferred

Name

Cerberigenin

Role

alias

Source

HERB_v2

Preferred

Name

Digitoxigenin

Role

alias

Source

itcmdb_public

Preferred

Name

Digitoxigenin

Role

alias

Source

HERB_v2

Preferred

Name

Digitoxigenine

Role

alias

Source

HERB_v2

Preferred

Name

Digitoxigenine

Role

alias

Source

itcmdb_public

Preferred

Name

Echujetin

Role

alias

Source

itcmdb_public

Preferred

Name

Echujetin

Role

alias

Source

HERB_v2

Preferred

Name

Evonogenin

Role

alias

Source

HERB_v2

Preferred

Name

Evonogenin

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00003687

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00003687

Role

alias

Source

itcmdb_public

Preferred

Name

MLS002153810

Role

alias

Source

itcmdb_public

Preferred

Name

MLS002153810

Role

alias

Source

HERB_v2

Preferred

Name

Thevetigenin

Role

alias

Source

HERB_v2

Preferred

Name

Thevetigenin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Digitoxigenin福寿草FU SHOU CAOAmur Adonis143-62-43-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneCerberigeninDigitoxigenineEchujetinEvonogeninMFCD00003687MLS002153810Thevetigenin

Cross References

Trusted external identifiers retained for this final record.

Cas

143-62-4

Herb

HBIN023781HBIN024534

Npass

NPC222635NPC295110

Tcmid

5524

Tcmsp

MOL003912

Sym Map

SMIT05914

Pub Chem

4369270

Tcmbank

TCMBANKIN055713TCMBANKIN060096

Etcm Ingredient

Digitoxigenin

Itcmdb Generated

ITX-INGREDIENT-2B8112784381ITX-INGREDIENT-7CA647618107

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

Mol Wt

374.5210000000001

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H]) ([H])C5([H])[H])[C@@]5([H])C([H])([H])[C@@]1([H])O[H]CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O

Mol Log P

3.604300000000003

Version

v1,v2

In Ch Ikey

XZTUSOXSLKTKJQ-CESUGQOBSA-N

Ob Score

15.77615.7761127

Suppress

Tcm Name

福寿草

Tcm Name2

FU SHOU CAO

Mol2 Path

/TCM_database/2003_3d_all/2299.mol2

Reference

Num Hdonors

Tcm Name En

Amur Adonis

Drug Likeness

0.688

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O

Molecule Weight

374.57

Canonical Smiles

CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O

Herb Alias Names

143-62-4CerberigeninThevetigeninEchujetinEvonogeninDigitoxigenineMLS0021538103-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneMFCD00003687

Molecular Weight

388.260

Molecular Weight

374.5 g/mol

Molecular Formula

C24H36O4

Molecular Formula

C23H34O4C24H36O4

Molecular Formula

C23H34O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.954

Quantitative Estimate Of Drug Likeness（Qed）

0.644