IngredientID 29289

Peimine

C27H45NO3

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Herb: 12Ingredient: 1Target: 4Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29289
Core Entity Id: 35740
Source Entity Count: 1
Preferred Name: Peimine
Name En
Pubchem Id: 131900
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@@]3(C([H])([H])[H])O[H])[ C@]3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])[C@]6([H])O[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H45NO3
Molecular Weight: 431.6610
Inchikey: IUKLSMSEHKDIIP-BZMYINFQSA-N
Inchi: InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
Isomeric Smiles: C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O
Cas Id
Ob Score: 17.4197
Mol Logp: 3.6781
Num H Donors: 3
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5470
Polar Surface Area: 64.0000
Molecular Volume: 322.0000
Alogp: 3.0000

Names

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

Name

Verticine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Vitricine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Peimine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Peimine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Peimine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Verticine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Verticine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Verticine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Verticine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Vitricine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Vitricine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vitricine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Wanpeinine A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Wanpeinine A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Wanpeinine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Wanpeinine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

peimine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

peimine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

verticine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

安徽贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

川贝母;西贝母;浙贝母;平贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

AN HUI BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

XI BEI MU;PING BEI MU;CHUAN BEI MU;ZHE BEI MU;PING BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Anhui Fritillary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Crown Imperial;Thunberg Fritillary;Ussuri Fritillary;Fritillaria delavayi

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4aS,5S,6aS,6bS,8aS,9S,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-Trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,9-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4aS,5S,6aS,6bS,8aS,9S,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-Trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,9-triol

Role

alias

Source

HERB_v2

Preferred

Name

107299-20-7

Role

alias

Source

HERB_v2

Preferred

Name

107299-20-7

Role

alias

Source

itcmdb_public

Preferred

Name

23496-41-5

Role

alias

Source

itcmdb_public

Preferred

Name

23496-41-5

Role

alias

Source

HERB_v2

Preferred

Name

34QDF8UFSY

Role

alias

Source

itcmdb_public

Preferred

Name

34QDF8UFSY

Role

alias

Source

HERB_v2

Preferred

Name

Cevane-3,6,20-triol, (3beta,5alpha,6alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Cevane-3,6,20-triol, (3beta,5alpha,6alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Peimine

Role

alias

Source

HERB_v2

Preferred

Name

Peimine

Role

alias

Source

itcmdb_public

Preferred

Name

Verticine

Role

alias

Source

itcmdb_public

Preferred

Name

Verticine

Role

alias

Source

HERB_v2

Preferred

Name

Wanpeinine A

Role

alias

Source

itcmdb_public

Preferred

Name

Wanpeinine A

Role

alias

Source

HERB_v2

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

VerticineVitricineWanpeinine A安徽贝母川贝母;西贝母;浙贝母;平贝母AN HUI BEI MUXI BEI MU;PING BEI MU;CHUAN BEI MU;ZHE BEI MU;PING BEI MUAnhui FritillaryCrown Imperial;Thunberg Fritillary;Ussuri Fritillary;Fritillaria delavayi(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol(3S,4aS,5S,6aS,6bS,8aS,9S,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-Trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,9-triol107299-20-723496-41-534QDF8UFSYCevane-3,6,20-triol, (3beta,5alpha,6alpha)-9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

23496-41-5

Herb

HBIN039060HBIN047867HBIN048133HBIN048200

Npass

NPC209128NPC36926NPC8821

Tcmid

16761226202461526251

Tcmsp

MOL004445

Sym Map

SMIT06367SMIT17120SMIT18665

Tcm Id

11719117201271391698017173198820020847208482362224204

Pub Chem

131900

Tcmbank

TCMBANKIN022373TCMBANKIN050635TCMBANKIN052952TCMBANKIN060582

Etcm Ingredient

VerticineWanpeinine Apeimine

Itcmdb Generated

ITX-INGREDIENT-238D990F6D0FITX-INGREDIENT-3C17DA2D2F89ITX-INGREDIENT-9F705AAB486DITX-INGREDIENT-B0AE989DD995ITX-INGREDIENT-BAE1FF0C0432ITX-INGREDIENT-C8474DFE159CITX-INGREDIENT-C99A2154C794

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1

Mol Wt

431.6610000000002

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@@]3(C([H])([H])[H])O[H])[ C@]3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])[C@]6([H])O[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@@]3(C([H])([H])[H])O[H])[C@ ]3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])[C@]6([H])O[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2(C([H])([H])[H])[C@@]3(C([H])([H])[H ])O[H])[C@]3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])[C@]6([H])O[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O

37 Flag

C Count

2728

Mol Log P

3.678100000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

IUKLSMSEHKDIIP-BZMYINFQSA-N

Ob Score

17.41967317.4196730717.42

Suppress

Tcm Name

安徽贝母川贝母;西贝母;浙贝母;平贝母浙贝母

Tcm Name2

AN HUI BEI MUFritillaria thunbergiiXI BEI MU;PING BEI MU;CHUAN BEI MU;ZHE BEI MU;PING BEI MU

Mol2 Path

/TCM_database/2003_3d_all/8947.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/川贝母/Fritillaria delavayi/Structure/peimine.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/浙贝母/Fritillaria thunbergii/Structure/verticine.mol2

Reference

Num Hdonors

Tcm Name En

Anhui FritillaryCrown Imperial;Thunberg Fritillary;Ussuri Fritillary;Fritillaria delavayiZHE BEI MU

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Num H Donors

Drug Likeness

0.547

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O

Molecule Weight

431.73

Num H Acceptors

Canonical Smiles

CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O

Herb Alias Names

23496-41-5VerticineWanpeinine A107299-20-734QDF8UFSYCevane-3,6,20-triol, (3beta,5alpha,6alpha)-(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triolWanpeinine-A(3S,4aS,5S,6aS,6bS,8aS,9S,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-Trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,9-triol

Molecular Weight

431.340

Molecular Volume

322334

Molecular Weight

431.7 g/mol432446

Molecule Formula

C27H45NO3

Molecular Formula

C27H45NO3

Molecular Formula

C27H45NO3C28H47NO3

Molecular Formula

C27H45NO3

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.4710.5450.629

Quantitative Estimate Of Drug Likeness（Qed）

0.547