Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28349
- Core Entity Id
- 34696
- Source Entity Count
- 1
- Preferred Name
- Olean-12-en-3-one
- Name En
- Pubchem Id
- 60139487
- 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-GCNWHLNUSA-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-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)C
- Cas Id
- Ob Score
- 12.4526
- 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-Amyrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Olean-12-en-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Olean-12-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Olean-12-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Olean-12-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Amyrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Amyrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
猪鬃草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU ZONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Southern Maidenhair
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aR,6bS,8aR,12aS,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
(6aR,6bS,8aR,12aS,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
638-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
638-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948475
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948475
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID701407648
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID701407648
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20980370
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20980370
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2453965
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2453965
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Beta-Amyrone猪鬃草ZHU ZONG CAOSouthern Maidenhair(6aR,6bS,8aR,12aS,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-one638-97-1AKOS032948475DTXCID701407648DTXSID20980370SCHEMBL2453965
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017973HBIN037912
Npass
NPC247808
Tcmid
16032
Pub Chem
601394876127826454747
Tcmbank
TCMBANKIN006663TCMBANKIN059613
Etcm Ingredient
Olean-12-en-3-onebeta-Amyrone
Itcmdb Generated
ITX-INGREDIENT-0D0C2A8C48E7ITX-INGREDIENT-76FCDD462DFCITX-INGREDIENT-FCC2E1DC9DC8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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-/m1/s1
Mol Wt
424.7130000000002
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
Mol Log P
8.377100000000006
Version
v1,v2
In Ch Ikey
LIIFBMGUDSHTOU-GCNWHLNUSA-N
Ob Score
12.4525989112.452599
Suppress
0
Tcm Name
猪鬃草
Tcm Name2
ZHU ZONG CAO
Mol2 Path
/TCM_database/2007_3d_all/16042.mol2
Reference
4230
Num Hdonors
0
Tcm Name En
Southern Maidenhair
Drug Likeness
0.357
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)C
Molecule Weight
424.78
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
Herb Alias Names
638-97-1(6aR,6bS,8aR,12aS,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-oneDTXSID20980370SCHEMBL2453965DTXCID701407648AKOS032948475
Molecular Weight
424.370
Molecular Weight
424.7
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.6650.806
Quantitative Estimate Of Drug Likeness（Qed）
0.357