IngredientID 12309

Beta-amyrenonol

C30H48O2

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Herb: 3Ingredient: 1Target: 3Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12309
Core Entity Id: 16851
Source Entity Count: 1
Preferred Name: Beta-amyrenonol
Name En
Pubchem Id: 20055661
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]([H])(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])[C@@]1([H])O[H]
Molecular Formula: C30H48O2
Molecular Weight: 440.7120
Inchikey: UKAIYBGRLWQHDQ-KWRVYEIKSA-N
Inchi: InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1
Isomeric Smiles: C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
Cas Id
Ob Score
Mol Logp: 7.3479
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.4270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

11-oxo-beta-amyrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

11-oxo-beta-amyrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-amyrenonol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-amyrenonol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-Amyrenonol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Amyrenonol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

山稔叶

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN REN YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Downy RosemyrtIe Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

-Amyrenonol

Role

alias

Source

itcmdb_public

Preferred

Name

-Amyrenonol

Role

alias

Source

HERB_v2

Preferred

Name

11-OXO-?-AMYRIN

Role

alias

Source

itcmdb_public

Preferred

Name

11-OXO-?-AMYRIN

Role

alias

Source

HERB_v2

Preferred

Name

11-oxo-beta-amyrin

Role

alias

Source

itcmdb_public

Preferred

Name

11-oxo-beta-amyrin

Role

alias

Source

HERB_v2

Preferred

Name

38242-02-3

Role

alias

Source

itcmdb_public

Preferred

Name

38242-02-3

Role

alias

Source

HERB_v2

Preferred

Name

3beta-hydroxyolean-12-en-11-one

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-hydroxyolean-12-en-11-one

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:63184

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:63184

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4462866

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4462866

Role

alias

Source

HERB_v2

Preferred

Name

beta-Amyrenonol

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Amyrenonol

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

11-oxo-beta-amyrin山稔叶SHAN REN YEDowny RosemyrtIe Leaf(4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one-Amyrenonol11-OXO-?-AMYRIN38242-02-33beta-hydroxyolean-12-en-11-oneCHEBI:63184CHEMBL4462866

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN000503HBIN017964

Npass

NPC153861NPC187021

Tcmid

11093058132824

Pub Chem

200556615318270

Tcmbank

TCMBANKIN017697TCMBANKIN059604

Etcm Ingredient

beta-Amyrenonol

Itcmdb Generated

ITX-INGREDIENT-4182136090BEITX-INGREDIENT-E1C419F96675

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1

Mol Wt

440.7120000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]([H])(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])[C@@]1([H])O[H]CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C

Mol Log P

7.34790000000001

In Ch Ikey

UKAIYBGRLWQHDQ-KWRVYEIKSA-N

Tcm Name

山稔叶

Tcm Name2

SHAN REN YE

Mol2 Path

/TCM_database/2003_3d_all/400.mol2

Reference

Num Hdonors

Tcm Name En

Downy RosemyrtIe Leaf

Drug Likeness

0.427

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C

Canonical Smiles

CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C

Herb Alias Names

beta-Amyrenonol38242-02-33beta-hydroxyolean-12-en-11-one(4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-oneCHEMBL4462866CHEBI:63184-Amyrenonol??-Amyrenonol11-OXO-?-AMYRIN

Molecular Weight

440.370

Molecular Weight

440.7 g/mol

Molecular Formula

C30H48O2

Molecular Formula

C30H48O2

Molecular Formula

C30H48O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.701

Quantitative Estimate Of Drug Likeness（Qed）

0.396