IngredientID 17815

Ebeinone

C27H41NO2

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17815
Core Entity Id: 22975
Source Entity Count: 1
Preferred Name: Ebeinone
Name En
Pubchem Id: 180322
Smiles Canonical: CC1CCC2C(C3=C(CN2C1)C4CC5C(C4CC3)CC(=O)C6C5(CCC(C6)O)C)C
Molecular Formula: C27H41NO2
Molecular Weight: 411.6300
Inchikey: ICSCULPVAJQROK-ILIONMCUSA-N
Inchi: InChI=1S/C27H41NO2/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/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23+,24-,25+,27-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C
Cas Id
Ob Score
Mol Logp: 4.8356
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.5800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ebeinone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ebeinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ebeinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ebeinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ebeinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ebeinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

紫花鄂北贝母

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI HUA E BEI BEI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Purpleflower Fritillary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,6R,9S,10R,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]pentacos-2(11)-en-17-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,6R,9S,10R,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]pentacos-2(11)-en-17-one

Role

alias

Source

HERB_v2

Preferred

Name

125409-58-7

Role

alias

Source

itcmdb_public

Preferred

Name

125409-58-7

Role

alias

Source

HERB_v2

Preferred

Name

Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, 2,3,4,4a,6,6a,6b,7,8,9,9a,10,11,12,13,15,15b,16,16a,16b-eicosahydro-3-hydroxy-9,12,16b-trimethyl-, (3S,4aS,6aS,6bS,9R,9aS,12R,15bR,16aS,16bR)-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, 2,3,4,4a,6,6a,6b,7,8,9,9a,10,11,12,13,15,15b,16,16a,16b-eicosahydro-3-hydroxy-9,12,16b-trimethyl-, (3S,4aS,6aS,6bS,9R,9aS,12R,15bR,16aS,16bR)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID2077255

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID2077255

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50154764

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50154764

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

紫花鄂北贝母ZI HUA E BEI BEI MUPurpleflower Fritillary(1R,6R,9S,10R,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]pentacos-2(11)-en-17-one125409-58-7Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, 2,3,4,4a,6,6a,6b,7,8,9,9a,10,11,12,13,15,15b,16,16a,16b-eicosahydro-3-hydroxy-9,12,16b-trimethyl-, (3S,4aS,6aS,6bS,9R,9aS,12R,15bR,16aS,16bR)-DTXCID2077255DTXSID50154764

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024756

Npass

NPC141241

Tcmid

6660

Sym Map

SMIT15212

Tcm Id

4705

Pub Chem

180322

Tcmbank

TCMBANKIN040541

Etcm Ingredient

Ebeinone

Itcmdb Generated

ITX-INGREDIENT-C68A854395F2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H41NO2/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/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23+,24-,25+,27-/m1/s1

Mol Wt

411.6300000000002

Mol Log P

4.835600000000006

Version

v1,v2

In Ch Ikey

ICSCULPVAJQROK-ILIONMCUSA-N

Suppress

Tcm Name

紫花鄂北贝母

Tcm Name2

ZI HUA E BEI BEI MU

Mol2 Path

/TCM_database/2007_3d_all/06661.mol2

Reference

2201, 4217

Num Hdonors

Tcm Name En

Purpleflower Fritillary

Drug Likeness

0.58

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C

Canonical Smiles

CC1CCC2C(C3=C(CN2C1)C4CC5C(C4CC3)CC(=O)C6C5(CCC(C6)O)C)C

Herb Alias Names

125409-58-7DTXSID50154764(1R,6R,9S,10R,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]pentacos-2(11)-en-17-one(1R,6R,9S,10R,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)pentacos-2(11)-en-17-oneDTXCID2077255Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, 2,3,4,4a,6,6a,6b,7,8,9,9a,10,11,12,13,15,15b,16,16a,16b-eicosahydro-3-hydroxy-9,12,16b-trimethyl-, (3S,4aS,6aS,6bS,9R,9aS,12R,15bR,16aS,16bR)-

Molecular Weight

411.310

Molecular Weight

411.6 g/mol

Molecule Formula

C27H41NO2

Molecular Formula

C27H41NO2

Molecular Formula

C27H41NO2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.926

Quantitative Estimate Of Drug Likeness（Qed）

0.580