IngredientID 870

24-methylene-cycloartanone

C31H50O

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 870
Core Entity Id: 4161
Source Entity Count: 1
Preferred Name: 24-methylene-cycloartanone
Name En
Pubchem Id: 118987248
Smiles Canonical: C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])[H])C([ H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula: C31H50O
Molecular Weight: 438.7400
Inchikey: AEAWOMODYBIREN-RJDCILNZSA-N
Inchi: InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22?,23-,24+,25+,28-,29+,30-,31+/m1/s1
Isomeric Smiles: CC(C)C(=C)CCC(C)C1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
Cas Id: 1449-08-7
Ob Score: 9.2940
Mol Logp: 8.6231
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.3930
Polar Surface Area: 17.0000
Molecular Volume: 367.0000
Alogp: 8.0000

Names

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

Name

24-Methyl Enecyclo Artanone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

24-Methyl Enecyclo Artanone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

24-methyl enecyclo artanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

24-methyl enecyclo artanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

24-methylenecycloartanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

24-methylenecycloartanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

拳蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

艾叶

Role

TCM_name

Source

TCMBank

Preferred

Name

AI YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Argy Wormwood Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Polygonum bistorta

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1449-08-7

Role

alias

Source

HERB_v2

Preferred

Name

1449-08-7

Role

alias

Source

itcmdb_public

Preferred

Name

24(E)-ethylidenecycloartanone

Role

alias

Source

TCMBank

Preferred

Name

24-Methylenecycloartanone

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylenecycloartanone

Role

alias

Source

HERB_v2

Preferred

Name

24-methylene cycloartanone

Role

alias

Source

TCMBank

Preferred

Name

9,19-Cyclolanostan-3-one, 24-methylene-

Role

alias

Source

HERB_v2

Preferred

Name

9,19-Cyclolanostan-3-one, 24-methylene-

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

24-Methyl Enecyclo Artanone24-methylenecycloartanone拳蔘艾叶AI YEArgy Wormwood LeafPolygonum bistorta1449-08-724(E)-ethylidenecycloartanone24-methylene cycloartanone9,19-Cyclolanostan-3-one, 24-methylene-2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

1449-08-7

Herb

HBIN004463HBIN004464

Tcmid

14347

Tcmsp

MOL007955

Sym Map

SMIT09296

Tcm Id

21400

Pub Chem

118987248137705113

Tcmbank

TCMBANKIN051977TCMBANKIN054654TCMBANKIN059117

Etcm Ingredient

24-Methyl enecyclo artanone24-Methylene cycloartanone24-methylenecycloartanone

Itcmdb Generated

ITX-INGREDIENT-07A096695455ITX-INGREDIENT-17CCD522727AITX-INGREDIENT-2A64C7BA54C2ITX-INGREDIENT-BC482EBACDDDITX-INGREDIENT-DDD6D79DD566

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22?,23-,24+,25+,28-,29+,30-,31+/m1/s1InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22?,23?,24-,25+,28+,29-,30+,31-/m0/s1

Mol Wt

438.7400000000003

Cas Id

1449-08-7

Smiles

C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])[H])C([ H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1=OC1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])[H])\C([H])(C([H])([H])[H])C([H ])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1=OCC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C

37 Flag

C Count

Mol Log P

8.623100000000004

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

AEAWOMODYBIREN-RJDCILNZSA-NAEAWOMODYBIREN-SXWLXBIUSA-N

Ob Score

9.2949.2940499029.29405

Suppress

Tcm Name

拳蔘艾叶

Tcm Name2

AI YE

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/拳蔘/Structure/24-methylenecycloartanone.mol2/TCM_database/2003_3d_all/5631.mol2

Reference

1288

Num Hdonors

Tcm Name En

Argy Wormwood LeafPolygonum bistorta

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.393

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

CC(C)C(=C)CCC(C)C1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)CCC(C)C(=C)CCC(C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C

Molecule Weight

438.81

Num H Acceptors

Canonical Smiles

CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C

Herb Alias Names

24-Methylenecycloartanone9,19-Cyclolanostan-3-one, 24-methylene-1449-08-7

Molecular Weight

438.390452.400

Molecular Volume

367

Molecular Weight

438.7 g/mol453

Molecular Formula

C31H50OC32H52O

Molecular Formula

C31H50OC32H52O

Molecular Formula

C31H50O

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.5740.6700.733

Quantitative Estimate Of Drug Likeness（Qed）

0.3800.393