IngredientID 22046

Ilexolide a

C35H54O7

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22046
Core Entity Id: 27688
Source Entity Count: 1
Preferred Name: Ilexolide a
Name En
Pubchem Id: 441931
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C(C(=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H]) [H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6
Molecular Formula: C35H54O7
Molecular Weight: 586.8100
Inchikey: FHYVXROQJGJCKH-GBYWDZGLSA-N
Inchi: InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)C)C)C2=C1C)C)C(=O)O
Cas Id
Ob Score
Mol Logp: 5.6170
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.3380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ilexolide A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ilexolide a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ilexolide a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

IlexolideA

Role

preferred

Source

TCMBank

Preferred

Yes

Name

毛冬青

Role

TCM_name

Source

TCMBank

Preferred

Name

MAO DONG QING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pubescent Holly

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,4AS,6as,6BR,8ar,10S,12ar,12BR)-10-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

85344-31-6

Role

alias

Source

itcmdb_public

Preferred

Name

85344-31-6

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9BYB

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9BYB

Role

alias

Source

HERB_v2

Preferred

Name

C08957

Role

alias

Source

itcmdb_public

Preferred

Name

C08957

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10331675

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10331675

Role

alias

Source

HERB_v2

Preferred

Name

ilexolidea

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

IlexolideA毛冬青MAO DONG QINGPubescent Holly(2S,4AS,6as,6BR,8ar,10S,12ar,12BR)-10-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid85344-31-6AC1L9BYBC08957DTXSID10331675

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030019

Npass

NPC80466

Tcmid

1097931303

Pub Chem

441931

Tcmbank

TCMBANKIN003625TCMBANKIN050136

Etcm Ingredient

Ilexolide A

Itcmdb Generated

ITX-INGREDIENT-2573BDD58E2CITX-INGREDIENT-979BF3B14BC5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s1

Mol Wt

586.8100000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C(C(=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H]) [H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6

Mol Log P

5.617000000000006

In Ch Ikey

FHYVXROQJGJCKH-GBYWDZGLSA-N

Tcm Name

毛冬青

Tcm Name2

MAO DONG QING

Mol2 Path

/TCM_database/2003_3d_all/4251.mol2

Reference

658

Num Hdonors

Tcm Name En

Pubescent Holly

Drug Likeness

0.338

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)C)C)C2=C1C)C)C(=O)O

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(O6)CO)O)O)C)C)C2=C1C)C)C(=O)O

Herb Alias Names

85344-31-6(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acidDTXSID10331675C08957(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acidAC1L9BYB(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid(2S,4AS,6as,6BR,8ar,10S,12ar,12BR)-10-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate

Molecular Weight

586.390

Molecular Weight

586.8 g/mol

Molecular Formula

C35H54O7

Molecular Formula

C35H54O7

Molecular Formula

C35H54O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.746

Quantitative Estimate Of Drug Likeness（Qed）

0.338