IngredientID 29327

Pennogenin

C27H42O4

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Herb: 9Ingredient: 1Target: 3Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29327
Core Entity Id: 35783
Source Entity Count: 1
Preferred Name: Pennogenin
Name En
Pubchem Id: 12314056
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](O[H])([C@]([H])(C([H])([H])[H])[C@]4(OC([H])([H])[C@]([H])(C([H])( [H])[H])C([H])([H])C4([H])[H])O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H42O4
Molecular Weight: 430.6290
Inchikey: SYYHBUHOUUETMI-WJOMMTHPSA-N
Inchi: InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1
Cas Id
Ob Score: 16.9258
Mol Logp: 4.8288
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pennogeninⅵ

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pennogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pennogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pennogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pennogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pennogeninⅵ

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

鱼儿七; 褐花延龄草; 鱼耳七; 日本白丝草

Role

TCM_name

Source

TCMBank

Preferred

Name

YU ER QI; HE HUA YAN LING CAO; RI BEN BAI SI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Whiteflower Trillium; Brownflower Trillium; Japanese Chionographis*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-8,16-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol

Role

alias

Source

HERB_v2

Preferred

Name

(25R)-spirost-5-en-3beta,17alpha-diol

Role

alias

Source

HERB_v2

Preferred

Name

(25R)-spirost-5-en-3beta,17alpha-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(25R)-spirost-5-ene-3beta,17-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(25R)-spirost-5-ene-3beta,17-diol

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,25R)-spirost-5-en-3,17-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,25R)-spirost-5-en-3,17-diol

Role

alias

Source

HERB_v2

Preferred

Name

507-89-1

Role

alias

Source

itcmdb_public

Preferred

Name

507-89-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:71824

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:71824

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80903924

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80903924

Role

alias

Source

HERB_v2

Preferred

Name

Pennogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Pennogenin

Role

alias

Source

HERB_v2

Preferred

Name

Penogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Penogenin

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Pennogeninⅵ鱼儿七; 褐花延龄草; 鱼耳七; 日本白丝草YU ER QI; HE HUA YAN LING CAO; RI BEN BAI SI CAOWhiteflower Trillium; Brownflower Trillium; Japanese Chionographis*(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-8,16-diol(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol(25R)-spirost-5-en-3beta,17alpha-diol(25R)-spirost-5-ene-3beta,17-diol(3beta,25R)-spirost-5-en-3,17-diol507-89-1CHEBI:71824DTXSID80903924Penogenin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039108HBIN039109

Npass

NPC233335

Tcmid

1679634487

Tcmsp

MOL005241

Sym Map

SMIT07026SMIT17125SMIT26040

Tcm Id

1979

Pub Chem

12314056

Tcmbank

TCMBANKIN054760TCMBANKIN060475

Etcm Ingredient

Pennogenin

Itcmdb Generated

ITX-INGREDIENT-6CD6B4899850ITX-INGREDIENT-91EFEEB2FA54ITX-INGREDIENT-C7686B973A76

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1

Mol Wt

430.6290000000002

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](O[H])([C@]([H])(C([H])([H])[H])[C@]4(OC([H])([H])[C@]([H])(C([H])( [H])[H])C([H])([H])C4([H])[H])O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)C)OC1

Mol Log P

4.828800000000006

Version

v1,v2v2

In Ch Ikey

SYYHBUHOUUETMI-WJOMMTHPSA-N

Ob Score

16.9258309916.92583116.926

Suppress

Tcm Name

鱼儿七; 褐花延龄草; 鱼耳七; 日本白丝草

Tcm Name2

YU ER QI; HE HUA YAN LING CAO; RI BEN BAI SI CAO

Mol2 Path

/TCM_database/2003_3d_all/6688.mol2

Reference

6, 1521

Num Hdonors

Tcm Name En

Whiteflower Trillium; Brownflower Trillium; Japanese Chionographis*

Drug Likeness

0.541

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1

Molecule Weight

430.69

Canonical Smiles

CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)C)OC1

Herb Alias Names

507-89-1(25R)-spirost-5-en-3beta,17alpha-diolPenogenin(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diolCHEBI:71824DTXSID80903924(25R)-spirost-5-ene-3beta,17-diol(3beta,25R)-spirost-5-en-3,17-diol(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-8,16-diol

Molecular Weight

430.310

Molecular Weight

430.6 g/mol

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Molecular Formula

C27H42O4

Num Rotatable Bonds

Link Ingredient Id

7026.0

Fda Maximum Daily Dose (Fdamdd)

0.707

Quantitative Estimate Of Drug Likeness（Qed）

0.541