IngredientID 16604

Alpha-amyrone

C30H48O

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16604
Core Entity Id: 21625
Source Entity Count: 1
Preferred Name: Alpha-amyrone
Name En
Pubchem Id: 14079468
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])C(=C(C([H])([H])C(C([H])([H])[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-UHFFFAOYSA-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
Isomeric Smiles: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C
Cas Id
Ob Score: 10.3777
Mol Logp: 8.2330
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.3560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Alpha-amyrone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-amyrone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Delta-amyrenone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Delta-amyrenone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

delta-Amyrenone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Α-Amyrone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

δ-amyrone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

δ-amyrone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

小箭草

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAO JIAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(5xi)-Olean-13(18)-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(5xi)-Olean-13(18)-en-3-one

Role

alias

Source

HERB_v2

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

.alpha.-Amyrenone

Role

alias

Source

HERB_v2

Preferred

Name

.alpha.-Amyrenone

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-Amyrone

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-Amyrone

Role

alias

Source

HERB_v2

Preferred

Name

12-ursen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

12-ursen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

13(18)-Oleanen-3-one

Role

alias

Source

HERB_v2

Preferred

Name

13(18)-Oleanen-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

20248-08-2

Role

alias

Source

itcmdb_public

Preferred

Name

20248-08-2

Role

alias

Source

HERB_v2

Preferred

Name

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

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

AKOS025396621

Role

alias

Source

HERB_v2

Preferred

Name

AKOS025396621

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N1037

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N1037

Role

alias

Source

HERB_v2

Preferred

Name

Olean-13(18)-en-3-on

Role

alias

Source

HERB_v2

Preferred

Name

Olean-13(18)-en-3-on

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-13(18)-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

Olean-13(18)-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

a-Amyrenone

Role

alias

Source

itcmdb_public

Preferred

Name

a-Amyrenone

Role

alias

Source

HERB_v2

Preferred

Name

a-Amyrone

Role

alias

Source

itcmdb_public

Preferred

Name

a-Amyrone

Role

alias

Source

HERB_v2

Preferred

Name

amyrone

Role

alias

Source

HERB_v2

Preferred

Name

amyrone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Delta-amyrenoneΑ-Amyroneδ-amyrone小箭草XIAO JIAN CAO(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one(5xi)-Olean-13(18)-en-3-one.alpha.-Amirenone.alpha.-Amirone.alpha.-Amyrenone.alpha.-Amyrone12-ursen-3-one13(18)-Oleanen-3-one20248-08-24,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-oneAKOS025396621HY-N1037Olean-13(18)-en-3-onOlean-13(18)-en-3-oneUrs-12-en-3-onea-Amyrenonea-Amyroneamyrone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015379HBIN023192HBIN049207

Npass

NPC140616

Tcmid

2389130580

Sym Map

SMIT18457

Pub Chem

14079468612828

Tcmbank

TCMBANKIN023195TCMBANKIN059601TCMBANKIN060539

Etcm Ingredient

δ-amyrone

Itcmdb Generated

ITX-INGREDIENT-2169CBE3B71EITX-INGREDIENT-53E6A876288BITX-INGREDIENT-5410FD7C5587

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

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,10-18H2,1-8H3InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-23H,9-19H2,1-8H3/t22-,23+,27+,28-,29+,30+/m0/s1

Mol Wt

424.7130000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])C(=C(C([H])([H])C(C([H])([H])[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=OCC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)CCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C

Mol Log P

8.2330000000000088.521200000000004

Version

v1,v2

In Ch Ikey

DIFWJJFSELKWGA-UHFFFAOYSA-NKPUDOJPVQQJLGI-CKARLABJSA-N

Ob Score

10.37767313.189551

Suppress

Tcm Name

小箭草

Tcm Name2

XIAO JIAN CAO

Mol2 Path

/TCM_database/2003_3d_all/399.mol2

Reference

Num Hdonors

Drug Likeness

0.3560.358

Num Hacceptors

Isomeric Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)CC[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C

Canonical Smiles

CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)CCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C

Herb Alias Names

a-Amyrenonea-Amyrone.alpha.-Amyrone12-ursen-3-oneUrs-12-en-3-one4,4,6a,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.alpha.-Amyrenone

Molecular Weight

424.370

Molecular Weight

424.7

Molecular Formula

C30H48O

Molecular Formula

C30H48O

Molecular Formula

C30H48O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.781

Quantitative Estimate Of Drug Likeness（Qed）

0.356