IngredientID 16537

Delavinone

C27H43NO2

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16537
Core Entity Id: 21550
Source Entity Count: 1
Preferred Name: Delavinone
Name En
Pubchem Id: 126149
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(C([H])([H])[H])[C@]3([H])C([H])([H] )[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: C27H43NO2
Molecular Weight: 413.6460
Inchikey: MWBJDDYEYGDWCZ-HGCWAZHVSA-N
Inchi: InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19?,20+,21-,22+,23-,24+,25-,27+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@H]2[C@@H]([C@@H]3CCC4[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
Cas Id: 96997-98-7
Ob Score
Mol Logp: 4.7714
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6220
Polar Surface Area: 41.0000
Molecular Volume: 310.0000
Alogp: 4.0000

Names

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

Name

Puqiedinone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Delavinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Delavinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Puqiedinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sinpeinine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sinpeinine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

delavinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

delavinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

sinpeinine A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

棱砂贝母;甘肃贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

浙贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

Fritillaria pallidiflora

Role

TCM_name2

Source

TCMBank

Preferred

Name

LENG SHA BEI MU;GAN SU BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

DeIavay FritiIIary;Przewalsk Fritillary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

ZHE BEI MU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

(20R,22S,25R)-20-Deoxy-5alpha-cevanine-3beta-ol-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(20R,22S,25R)-20-Deoxy-5alpha-cevanine-3beta-ol-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,5alpha,17beta)-3-Hydroxycevan-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,5alpha,17beta)-3-Hydroxycevan-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

20-Deoxy-5-cevanine-3-ol-6-one

Role

alias

Source

HERB_v2

Preferred

Name

20-Deoxy-5-cevanine-3-ol-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

96997-98-7

Role

alias

Source

HERB_v2

Preferred

Name

96997-98-7

Role

alias

Source

itcmdb_public

Preferred

Name

Cevan-6-one, 3-hydroxy-, (3beta,5alpha,17beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Cevan-6-one, 3-hydroxy-, (3beta,5alpha,17beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Delavinone

Role

alias

Source

itcmdb_public

Preferred

Name

Delavinone

Role

alias

Source

HERB_v2

Preferred

Name

Puqiedinone

Role

alias

Source

itcmdb_public

Preferred

Name

Puqiedinone

Role

alias

Source

HERB_v2

Preferred

Name

Sinpeinine A

Role

alias

Source

itcmdb_public

Preferred

Name

Sinpeinine 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.

PuqiedinoneSinpeinine a棱砂贝母;甘肃贝母浙贝母Fritillaria pallidifloraLENG SHA BEI MU;GAN SU BEI MUDeIavay FritiIIary;Przewalsk FritillaryZHE BEI MU(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one(20R,22S,25R)-20-Deoxy-5alpha-cevanine-3beta-ol-6-one(3beta,5alpha,17beta)-3-Hydroxycevan-6-one20-Deoxy-5-cevanine-3-ol-6-one96997-98-7Cevan-6-one, 3-hydroxy-, (3beta,5alpha,17beta)-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

96997-98-7

Herb

HBIN023114HBIN044117

Npass

NPC262431

Tcmid

326074996

Sym Map

SMIT26347

Tcm Id

5080

Pub Chem

126149

Tcmbank

TCMBANKIN020774TCMBANKIN029160TCMBANKIN055651

Etcm Ingredient

delavinone

Itcmdb Generated

ITX-INGREDIENT-06AF991630C7ITX-INGREDIENT-290A86F56F90ITX-INGREDIENT-40A371EBD6C0ITX-INGREDIENT-7C2BFAE03D44ITX-INGREDIENT-C4159FDFF1B3

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients

Alog P

In Ch I

InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19?,20+,21-,22+,23-,24+,25-,27+/m0/s1

Mol Wt

413.6460000000003

Cas Id

96997-98-7

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(C([H])([H])[H])[C@]3([H])C([H])([H] )[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]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])[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]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([H])C([H])([H])[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]

37 Flag

C Count

2728

Mol Log P

4.771400000000006

N Count

O Count

P Count

S Count

Version

In Ch Ikey

MWBJDDYEYGDWCZ-HGCWAZHVSA-N

Suppress

Tcm Name

川贝母棱砂贝母;甘肃贝母浙贝母

Tcm Name2

Fritillaria delavayiFritillaria pallidifloraLENG SHA BEI MU;GAN SU BEI MU

Mol2 Path

/TCM_database/2003_3d_all/2098.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/delavinone.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 pallidiflora/Structure/sinpeinine A.mol2

Reference

2, 660

Num Hdonors

Tcm Name En

CHUAN BEI MUDeIavay FritiIIary;Przewalsk FritillaryZHE 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

0.622

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@@H]([C@@H]3CCC4[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

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

Puqiedinone96997-98-7Sinpeinine A(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one20-Deoxy-5-cevanine-3-ol-6-one(20R,22S,25R)-20-Deoxy-5alpha-cevanine-3beta-ol-6-one(3beta,5alpha,17beta)-3-Hydroxycevan-6-oneCevan-6-one, 3-hydroxy-, (3beta,5alpha,17beta)-(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one

Molecular Weight

413.330

Molecular Volume

310320

Molecular Weight

414428

Molecule Formula

C27H43NO2

Molecular Formula

C27H43NO2

Molecular Formula

C27H43NO2C28H45NO2

Molecular Formula

C27H43NO2

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.748

Quantitative Estimate Of Drug Likeness（Qed）

0.622