IngredientID 19435

Peiminine

C27H43NO3

Relationship Network

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Herb: 12Ingredient: 1Target: 6Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19435
Core Entity Id: 24784
Source Entity Count: 1
Preferred Name: Peiminine
Name En
Pubchem Id: 102063129
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])C6=O)[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C27H43NO3
Molecular Weight: 429.6450
Inchikey: IQDIERHFZVCNRZ-YUYPDVIUSA-N
Inchi: InChI=1S/C27H43NO3/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/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,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]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O
Cas Id
Ob Score: 13.1981
Mol Logp: 3.8863
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.6130
Polar Surface Area: 61.0000
Molecular Volume: 319.0000
Alogp: 3.0000

Names

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

Name

Verticinone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Zhebeinone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Fritillarine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fritillarine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Peiminine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Peiminine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Peiminine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Verticinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Verticinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Verticinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zhebeinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zhebeinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

peiminine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

verticinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

verticinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

川贝母;暗紫贝母;山茶;西贝母;甘肃贝母;伊贝母;浙贝母;新疆贝母;平贝母;宁夏贝母;棱砂贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

浙贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

Fritillaria delavayi;AN ZI BEI MU;Potentilla sp;SHAN CHA;XI BEI MU;GAN SU BEI MU;Juglans sp;CHUAN BEI MU;YI BEI MU ;ZHE BEI MU;Rubus sp;Fritillaria thunbergii;XIN JIANG BEI MU;NING XIA BEI MU;PING BEI MU;LENG SHA BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHE BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

CHUAN BEI MU;Unibract Fritillary;Japanese Camellia ;Crown Imperial;Przewalsk Fritillary;Tendrilleaf Fritillary ;Siberian Fritillary ;Thunberg Fritillary;ZHE BEI MU;Sinkiang Fritillary;Ussuri Fritillary;Ningxia Fritillary;DeIavay FritiIIary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Thunberg Fritillary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

059P104

Role

alias

Source

SymMap_v2

Preferred

Name

059P104

Role

alias

Source

TCMBank

Preferred

Name

1357-21-7

Role

alias

Source

TCMBank

Preferred

Name

1357-77-3

Role

alias

Source

TCMBank

Preferred

Name

1361-22-4

Role

alias

Source

TCMBank

Preferred

Name

1416-43-9

Role

alias

Source

TCMBank

Preferred

Name

18059-10-4

Role

alias

Source

itcmdb_public

Preferred

Name

18059-10-4

Role

alias

Source

HERB_v2

Preferred

Name

18059-10-4

Role

alias

Source

SymMap_v2

Preferred

Name

18059-10-4

Role

alias

Source

TCMBank

Preferred

Name

3beta,20-Dihydroxy-5alpha-cevan-6-one

Role

alias

Source

HERB_v2

Preferred

Name

3beta,20-Dihydroxy-5alpha-cevan-6-one

Role

alias

Source

SymMap_v2

Preferred

Name

3beta,20-Dihydroxy-5alpha-cevan-6-one

Role

alias

Source

TCMBank

Preferred

Name

3beta,20-Dihydroxy-5alpha-cevan-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

AC-7988

Role

alias

Source

TCMBank

Preferred

Name

AC-7988

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L50EW

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L50EW

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6P7C

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6P7C

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS015895686

Role

alias

Source

TCMBank

Preferred

Name

AKOS015895686

Role

alias

Source

SymMap_v2

Preferred

Name

C-22230

Role

alias

Source

TCMBank

Preferred

Name

C-22230

Role

alias

Source

SymMap_v2

Preferred

Name

C10808

Role

alias

Source

TCMBank

Preferred

Name

C10808

Role

alias

Source

SymMap_v2

Preferred

Name

C27H43NO3

Role

alias

Source

SymMap_v2

Preferred

Name

C27H43NO3

Role

alias

Source

TCMBank

Preferred

Name

CCG-208360

Role

alias

Source

SymMap_v2

Preferred

Name

CCG-208360

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5886

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:5886

Role

alias

Source

TCMBank

Preferred

Name

CS-3732

Role

alias

Source

SymMap_v2

Preferred

Name

CS-3732

Role

alias

Source

TCMBank

Preferred

Name

Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-

Role

alias

Source

SymMap_v2

Preferred

Name

Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-

Role

alias

Source

TCMBank

Preferred

Name

Fritillarine

Role

alias

Source

SymMap_v2

Preferred

Name

Fritillarine

Role

alias

Source

itcmdb_public

Preferred

Name

Fritillarine

Role

alias

Source

HERB_v2

Preferred

Name

Fritillarine

Role

alias

Source

TCMBank

Preferred

Name

HY-N0213

Role

alias

Source

TCMBank

Preferred

Name

HY-N0213

Role

alias

Source

SymMap_v2

Preferred

Name

Imperialine

Role

alias

Source

TCMBank

Preferred

Name

Kashmirine

Role

alias

Source

itcmdb_public

Preferred

Name

Kashmirine

Role

alias

Source

HERB_v2

Preferred

Name

Kashmirine

Role

alias

Source

TCMBank

Preferred

Name

Kashmirine

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD00210542

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD00210542

Role

alias

Source

TCMBank

Preferred

Name

MolPort-006-823-865

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-006-823-865

Role

alias

Source

TCMBank

Preferred

Name

Osnovanine

Role

alias

Source

itcmdb_public

Preferred

Name

Osnovanine

Role

alias

Source

HERB_v2

Preferred

Name

Peiminine

Role

alias

Source

TCMBank

Preferred

Name

Peiminine

Role

alias

Source

itcmdb_public

Preferred

Name

Peiminine

Role

alias

Source

HERB_v2

Preferred

Name

Peiminine

Role

alias

Source

SymMap_v2

Preferred

Name

Q-100214

Role

alias

Source

TCMBank

Preferred

Name

Q-100214

Role

alias

Source

SymMap_v2

Preferred

Name

QUB07U6VTQ

Role

alias

Source

SymMap_v2

Preferred

Name

QUB07U6VTQ

Role

alias

Source

HERB_v2

Preferred

Name

QUB07U6VTQ

Role

alias

Source

itcmdb_public

Preferred

Name

QUB07U6VTQ

Role

alias

Source

TCMBank

Preferred

Name

Raddeamine

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL5956998

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL5956998

Role

alias

Source

TCMBank

Preferred

Name

ST51051241

Role

alias

Source

SymMap_v2

Preferred

Name

ST51051241

Role

alias

Source

TCMBank

Preferred

Name

Sipeimine

Role

alias

Source

TCMBank

Preferred

Name

UNII-QUB07U6VTQ

Role

alias

Source

TCMBank

Preferred

Name

UNII-QUB07U6VTQ

Role

alias

Source

SymMap_v2

Preferred

Name

Verticinone

Role

alias

Source

TCMBank

Preferred

Name

X1200

Role

alias

Source

SymMap_v2

Preferred

Name

X1200

Role

alias

Source

TCMBank

Preferred

Name

ZINC30727228

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC30727228

Role

alias

Source

TCMBank

Preferred

Name

Zhebeinone

Role

alias

Source

HERB_v2

Preferred

Name

Zhebeinone

Role

alias

Source

SymMap_v2

Preferred

Name

Zhebeinone

Role

alias

Source

TCMBank

Preferred

Name

Zhebeinone

Role

alias

Source

itcmdb_public

Preferred

Name

imperialine-3-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

verticinone

Role

alias

Source

HERB_v2

Preferred

Name

verticinone

Role

alias

Source

SymMap_v2

Preferred

Name

verticinone

Role

alias

Source

itcmdb_public

Preferred

Name

zhebeinine

Role

alias

Source

TCMBank

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.

VerticinoneZhebeinoneFritillarine川贝母;暗紫贝母;山茶;西贝母;甘肃贝母;伊贝母;浙贝母;新疆贝母;平贝母;宁夏贝母;棱砂贝母浙贝母Fritillaria delavayi;AN ZI BEI MU;Potentilla sp;SHAN CHA;XI BEI MU;GAN SU BEI MU;Juglans sp;CHUAN BEI MU;YI BEI MU ;ZHE BEI MU;Rubus sp;Fritillaria thunbergii;XIN JIANG BEI MU;NING XIA BEI MU;PING BEI MU;LENG SHA BEI MUZHE BEI MUCHUAN BEI MU;Unibract Fritillary;Japanese Camellia ;Crown Imperial;Przewalsk Fritillary;Tendrilleaf Fritillary ;Siberian Fritillary ;Thunberg Fritillary;ZHE BEI MU;Sinkiang Fritillary;Ussuri Fritillary;Ningxia Fritillary;DeIavay FritiIIaryThunberg Fritillary059P1041357-21-71357-77-31361-22-41416-43-918059-10-43beta,20-Dihydroxy-5alpha-cevan-6-oneAC-7988AC1L50EWAC1Q6P7CAKOS015895686C-22230C10808C27H43NO3CCG-208360CHEBI:5886CS-3732Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-HY-N0213ImperialineKashmirineMFCD00210542MolPort-006-823-865OsnovanineQ-100214QUB07U6VTQRaddeamineSCHEMBL5956998ST51051241SipeimineUNII-QUB07U6VTQX1200ZINC30727228imperialine-3-D-glucosidezhebeinine9.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

1357-77-318059-10-4

Hit

C0671

Herb

HBIN026772HBIN039061HBIN047870

Npass

NPC214237NPC242385NPC89195

Tcmid

167622297923164

Tcmsp

MOL004451MOL009593MOL010197

Sym Map

SMIT00769SMIT01556SMIT06372SMIT18278

Tcm Id

10259102601026110262102631026411033110341103511036117211172217174171751987199205542055523623236242362524095

Pub Chem

1020631291676915320446

Tcmbank

TCMBANKIN022945TCMBANKIN033094TCMBANKIN038909TCMBANKIN050636

Etcm Ingredient

verticinone

Itcmdb Generated

ITX-INGREDIENT-08F247D856D0ITX-INGREDIENT-38AEE6A4533EITX-INGREDIENT-BD883F3DD55FITX-INGREDIENT-C39B7328471F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H43NO3/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/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1

Mol Wt

429.6450000000003

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])C6=O)[C@]6([H])C([H])([H])[C@@]1([H])O[H]CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

37 Flag

C Count

Mol Log P

3.886300000000003

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

IQDIERHFZVCNRZ-YUYPDVIUSA-N

Ob Score

13.1980570160.0760.0703275460.070328

Suppress

Tcm Name

川贝母;暗紫贝母;山茶;西贝母;甘肃贝母;伊贝母;浙贝母;新疆贝母;平贝母;宁夏贝母;棱砂贝母浙贝母

Tcm Name2

Mol2 Path

/TCM_database/2007_3d_all/22995.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/peiminine.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 ussuriensis/structrue/verticinone.mol2

Reference

233, 660

Num Hdonors

Tcm Name En

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

0.613

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]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O

Molecule Weight

429.71

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

Peiminine18059-10-4verticinoneOsnovanineZhebeinoneQUB07U6VTQ3beta,20-Dihydroxy-5alpha-cevan-6-oneCevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-Kashmirine

Molecular Weight

429.320

Molecular Volume

319320

Molecular Weight

429.6 g/mol429.64430

Molecule Formula

C27H43NO3

Molecular Formula

C27H43NO3

Molecular Formula

C27H43NO3

Molecular Formula

C27H43NO3

Num Rotatable Bonds

Link Ingredient Id

1556.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.855

Quantitative Estimate Of Drug Likeness（Qed）

0.613