IngredientID 29473

Periplogenin

C23H34O5

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Herb: 6Ingredient: 1Reference: 1Target: 5Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29473
Core Entity Id: 35944
Source Entity Count: 1
Preferred Name: Periplogenin
Name En
Pubchem Id: 10574
Smiles Canonical: CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
Molecular Formula: C23H34O5
Molecular Weight: 390.5200
Inchikey: QJPCKAJTLHDNCS-FBAXFMHRSA-N
Inchi: InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
Cas Id: 514-39-6
Ob Score: 36.6058
Mol Logp: 2.7192
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.5990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Periplogenin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Periplogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Periplogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Periplogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Periplogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Periplogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

青蛇藤

Role

TCM_name

Source

TCMBank

Preferred

Name

QING SHE TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Greensnake vine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide

Role

alias

Source

itcmdb_public

Preferred

Name

3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide

Role

alias

Source

HERB_v2

Preferred

Name

3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,14-TRIHYDROXY-

Role

alias

Source

TCMBank

Preferred

Name

5-beta-Hydroxydigitoxigenin

Role

alias

Source

HERB_v2

Preferred

Name

5-beta-Hydroxydigitoxigenin

Role

alias

Source

TCMBank

Preferred

Name

5.beta.-Hydroxydigitoxigenin

Role

alias

Source

itcmdb_public

Preferred

Name

514-39-6

Role

alias

Source

itcmdb_public

Preferred

Name

514-39-6

Role

alias

Source

TCMBank

Preferred

Name

514-39-6

Role

alias

Source

HERB_v2

Preferred

Name

B6808P7IY9

Role

alias

Source

HERB_v2

Preferred

Name

B6808P7IY9

Role

alias

Source

itcmdb_public

Preferred

Name

Card-20(22)-enolide, 3,5,14-trihydroxy-, (3-beta,5-beta)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Desoxostrophanthidin

Role

alias

Source

HERB_v2

Preferred

Name

Desoxostrophanthidin

Role

alias

Source

itcmdb_public

Preferred

Name

Desoxostrophanthidin

Role

alias

Source

TCMBank

Preferred

Name

PERIPLOGENIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

PERIPLOGENIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

STOCK1N-00120

Role

alias

Source

TCMBank

Preferred

Name

UNII-B6808P7IY9

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-B6808P7IY9

Role

alias

Source

HERB_v2

Preferred

Name

ZINC04023037

Role

alias

Source

TCMBank

Preferred

Name

periplogenin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

青蛇藤QING SHE TENGGreensnake vine3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide4-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,14-TRIHYDROXY-5-beta-Hydroxydigitoxigenin5.beta.-Hydroxydigitoxigenin514-39-6B6808P7IY9Card-20(22)-enolide, 3,5,14-trihydroxy-, (3-beta,5-beta)- (9CI)DesoxostrophanthidinPERIPLOGENIN [MI]STOCK1N-00120UNII-B6808P7IY9ZINC04023037

Cross References

Trusted external identifiers retained for this final record.

Cas

514-39-6

Herb

HBIN039283

Npass

NPC97487

Tcmid

16946

Tcmsp

MOL005658

Sym Map

SMIT07383

Tcm Id

1945

Pub Chem

10574

Tcmbank

TCMBANKIN039808

Etcm Ingredient

Periplogenin

Itcmdb Generated

ITX-INGREDIENT-E97512944035

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1

Mol Wt

390.5200000000001

Cas Id

514-39-6

Mol Log P

2.719200000000002

Version

v1,v2

In Ch Ikey

QJPCKAJTLHDNCS-FBAXFMHRSA-N

Ob Score

36.60580836.6058082136.606

Suppress

Tcm Name

青蛇藤

Tcm Name2

QING SHE TENG

Mol2 Path

/TCM_database/2007_3d_all/16959.mol2

Reference

1521, 2498

Num Hdonors

Tcm Name En

Greensnake vine

Drug Likeness

0.599

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

390.57

Canonical Smiles

CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

Herb Alias Names

514-39-6Desoxostrophanthidin5-beta-Hydroxydigitoxigenin5.beta.-HydroxydigitoxigeninUNII-B6808P7IY93-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneB6808P7IY9PERIPLOGENIN [MI]3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide

Molecular Weight

390.240

Molecular Weight

390.51

Molecular Formula

C23H34O5

Molecular Formula

C23H34O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.954

Quantitative Estimate Of Drug Likeness（Qed）

0.587