Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12308
- Core Entity Id
- 16850
- Source Entity Count
- 1
- Preferred Name
- Beta-amyrenone
- Name En
- Pubchem Id
- 12306160
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
- Molecular Formula
- C30H48O
- Molecular Weight
- 424.7130
- Inchikey
- LIIFBMGUDSHTOU-CFYIDONUSA-N
- Inchi
- InChI=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/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C
- Cas Id
- 638-97-1
- Ob Score
- Mol Logp
- 8.3771
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-amyrenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-amyrenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
638-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
638-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-Amyrinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Beta-Amyrinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL461060
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461060
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A6671
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A6671
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2925
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2925
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Amyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Amyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Amyron
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyron
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Amyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Amyrone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one638-97-1Beta-AmyrinoneCHEMBL461060EX-A6671HY-N2925b-Amyronebeta-Amyronbeta-Amyrone
Cross References
Trusted external identifiers retained for this final record.
Cas
638-97-1
Herb
HBIN017963
Npass
NPC142754
Tcmid
110737302
Tcmsp
MOL006697MOL006819
Sym Map
SMIT08268SMIT08381
Pub Chem
12306160
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=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/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1
Mol Wt
424.7130000000002
Cas Id
638-97-1
Mol Log P
8.377100000000006
In Ch Ikey
LIIFBMGUDSHTOU-CFYIDONUSA-N
Ob Score
17.49725818;12.45259891
Num Hdonors
0
Drug Likeness
0.357
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
Herb Alias Names
beta-Amyrone638-97-1Beta-Amyrinonebeta-AmyronCHEMBL461060(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-oneb-AmyroneEX-A6671HY-N2925
Molecular Formula
C30H48O
Num Rotatable Bonds
0