IngredientID 17811

Ebeiedinone

C27H43NO2

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Herb: 6Ingredient: 1Target: 6Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17811
Core Entity Id: 22970
Source Entity Count: 1
Preferred Name: Ebeiedinone
Name En
Pubchem Id: 102063130
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])[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: IUKLSMSEHKDIIP-RZNVUHDWSA-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]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
Cas Id: 23496-43-7
Ob Score: 16.6345
Mol Logp: 3.6781
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.5470
Polar Surface Area: 41.0000
Molecular Volume: 309.0000
Alogp: 3.0000

Names

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

Name

Ebeiedinone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isoverticine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ebeiedinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ebeiedinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ebeiedinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoverticine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoverticine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoverticine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isoverticine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

ebeiedinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ebeiedinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isoverticine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

浙贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

Fritillaria thunbergii

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHE BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Thunberg 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,11S,14S,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

(1R,2S,6S,9S,10R,11S,14S,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,10S,11S,14S,15S,17R,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

(1R,2S,6S,9S,10S,11S,14S,15S,17R,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

17-Epidihydroimperialine

Role

alias

Source

itcmdb_public

Preferred

Name

17-Epidihydroimperialine

Role

alias

Source

HERB_v2

Preferred

Name

23496-43-7

Role

alias

Source

itcmdb_public

Preferred

Name

23496-43-7

Role

alias

Source

HERB_v2

Preferred

Name

6-Epiverticine

Role

alias

Source

HERB_v2

Preferred

Name

6-Epiverticine

Role

alias

Source

itcmdb_public

Preferred

Name

6beta-Dihydroverticinone

Role

alias

Source

itcmdb_public

Preferred

Name

6beta-Dihydroverticinone

Role

alias

Source

HERB_v2

Preferred

Name

8EYY30F96F

Role

alias

Source

HERB_v2

Preferred

Name

8EYY30F96F

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040757854

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040757854

Role

alias

Source

HERB_v2

Preferred

Name

CS-0027852

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0027852

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

Eduardine

Role

alias

Source

itcmdb_public

Preferred

Name

Eduardine

Role

alias

Source

HERB_v2

Preferred

Name

HY-107275

Role

alias

Source

HERB_v2

Preferred

Name

HY-107275

Role

alias

Source

itcmdb_public

Preferred

Name

Isopeimine

Role

alias

Source

HERB_v2

Preferred

Name

Isopeimine

Role

alias

Source

itcmdb_public

Preferred

Name

NS00094280

Role

alias

Source

HERB_v2

Preferred

Name

NS00094280

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8EYY30F96F

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8EYY30F96F

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.

Isoverticine浙贝母Fritillaria thunbergiiZHE BEI MUThunberg Fritillary(1R,2S,6S,9S,10R,11S,14S,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(1R,2S,6S,9S,10S,11S,14S,15S,17R,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-triol17-Epidihydroimperialine23496-43-76-Epiverticine6beta-Dihydroverticinone8EYY30F96FAKOS040757854CS-0027852Cevane-3,6,20-triol, (3beta,5alpha,6beta)-EduardineHY-107275IsopeimineNS00094280UNII-8EYY30F96F9.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

23496-43-7

Herb

HBIN024751HBIN031343

Npass

NPC160913NPC23733

Tcmid

1176726252

Tcmsp

MOL009576MOL009586

Sym Map

SMIT00768SMIT10691

Tcm Id

33184708

Pub Chem

1020631301392918982157374437270345316984

Tcmbank

TCMBANKIN028774TCMBANKIN045891

Etcm Ingredient

ebeiedinoneisoverticine

Itcmdb Generated

ITX-INGREDIENT-7B2F244B1582ITX-INGREDIENT-8EA0BA1A0D67ITX-INGREDIENT-F2B1AA73B357ITX-INGREDIENT-FA943C0A6D36

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other 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/s1InChI=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

413.6460000000003431.6610000000002

Cas Id

23496-43-7

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([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]

37 Flag

C Count

Mol Log P

3.6781000000000044.771400000000006

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

IUKLSMSEHKDIIP-RZNVUHDWSA-NMWBJDDYEYGDWCZ-UWGLCIHQSA-N

Ob Score

16.6345095216.63548.22948.22919354

Suppress

Tcm Name

浙贝母

Tcm Name2

Fritillaria thunbergiiZHE BEI MU

Mol2 Path

/TCM_database/2007_3d_all/11770.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/ebeiedinone.mol2

Reference

660

Num Hdonors

Tcm Name En

Thunberg 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

0.5470.622

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]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)CC[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

398.72431.73

Num H Acceptors

Canonical Smiles

CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)CCC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O

Herb Alias Names

(1R,2S,6S,9S,10R,11S,14S,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-oneEduardineAKOS040757854HY-107275CS-0027852NS00094280

Molecular Weight

413.330431.340

Molecular Volume

309322

Molecular Weight

414432

Molecule Formula

C27H43NO2C27H45NO3

Molecular Formula

C27H43NO2C27H45NO3

Molecular Formula

C27H43NO2

Molecular Formula

C27H43NO2C27H45NO3

Num Rotatable Bonds

Molecular Polar Surface Area

4164

Fda Maximum Daily Dose (Fdamdd)

0.3580.893

Quantitative Estimate Of Drug Likeness（Qed）

0.5470.622