IngredientID 10236

Alpha-amyrenone

C30H48O

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Herb: 3Ingredient: 1Target: 7Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10236
Core Entity Id: 14537
Source Entity Count: 1
Preferred Name: Alpha-amyrenone
Name En
Pubchem Id: 12306155
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[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])C1=O
Molecular Formula: C30H48O
Molecular Weight: 424.7130
Inchikey: DIFWJJFSELKWGA-IPQOMUISSA-N
Inchi: InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/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(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C
Cas Id: 638-96-0
Ob Score: 13.1900
Mol Logp: 8.2330
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.3580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Alpha-amyrenone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-amyrenone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

alpha-Amyrenone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-Amyrenone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

GIobose Condorvine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-Amirenone

Role

alias

Source

HERB_v2

Preferred

Name

.alpha.-Amirenone

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-Amirone

Role

alias

Source

HERB_v2

Preferred

Name

.alpha.-Amirone

Role

alias

Source

itcmdb_public

Preferred

Name

638-96-0

Role

alias

Source

itcmdb_public

Preferred

Name

638-96-0

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL518475

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL518475

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-XLL7MH4OJO

Role

alias

Source

HERB_v2

Preferred

Name

UNII-XLL7MH4OJO

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

Urs-12-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

XLL7MH4OJO

Role

alias

Source

HERB_v2

Preferred

Name

XLL7MH4OJO

Role

alias

Source

itcmdb_public

Preferred

Name

alfa-Amyrenone

Role

alias

Source

itcmdb_public

Preferred

Name

alfa-Amyrenone

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

GIobose Condorvine(4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.alpha.-Amirenone.alpha.-Amirone638-96-0CHEMBL518475UNII-XLL7MH4OJOUrs-12-en-3-oneXLL7MH4OJOalfa-Amyrenone

Cross References

Trusted external identifiers retained for this final record.

Cas

638-96-0

Herb

HBIN015365

Npass

NPC82477

Tcmid

110630579

Tcmsp

MOL001244

Sym Map

SMIT03693

Pub Chem

12306155

Tcmbank

TCMBANKIN008553

Etcm Ingredient

alpha-Amyrenone

Itcmdb Generated

ITX-INGREDIENT-001F9058C5C9ITX-INGREDIENT-7A35EE60E4E6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1

Mol Wt

424.7130000000002

Cas Id

638-96-0

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[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])C1=O

Mol Log P

8.233000000000008

In Ch Ikey

DIFWJJFSELKWGA-IPQOMUISSA-N

Ob Score

13.19

Tcm Name

球花牛奶菜

Tcm Name2

QIU HUA NIU NAI CAI

Mol2 Path

/TCM_database/2003_3d_all/398.mol2

Reference

464

Num Hdonors

Tcm Name En

GIobose Condorvine

Drug Likeness

0.358

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(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C

Herb Alias Names

alfa-Amyrenone638-96-0UNII-XLL7MH4OJOXLL7MH4OJOUrs-12-en-3-oneCHEMBL518475(4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.alpha.-Amirone.alpha.-Amirenone

Molecular Weight

424.370

Molecular Formula

C30H48O

Molecular Formula

C30H48O

Molecular Formula

C30H48O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.799

Quantitative Estimate Of Drug Likeness（Qed）

0.358