ITCMDBv1
IngredientID 16864

Taraxerone

C30H48O

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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16864
Core Entity Id
21914
Source Entity Count
1
Preferred Name
Taraxerone
Name En
Pubchem Id
392170
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H]) ([H])C4([H])[H])[C@@]3(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
DBCAVZSSFGIHQZ-YLAYQGCQSA-N
Inchi
InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1
Isomeric Smiles
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C
Cas Id
514-07-8
Ob Score
12.9009
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
D-Friedoolean-14-En-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Taraxerone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Friedoolean-14-En-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Friedoolean-14-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-friedoolean-14-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-friedoolean-14-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taraxerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Taraxerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taraxerone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
taraxerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芙蓉菊根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU RONG JU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Crossostephium Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
514-07-8
Role
alias
Source
HERB_v2
Preferred
No
Name
514-07-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519077
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519077
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Friedoolean-14-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Friedoolean-14-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skimmione
Role
alias
Source
HERB_v2
Preferred
No
Name
TARAXER-3-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
TARAXER-3-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
Taraxer-14-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taraxer-14-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Taraxeron
Role
alias
Source
HERB_v2
Preferred
No
Name
Taraxeron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taraxerone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Taraxerone
Role
alias
Source
TCMBank
Preferred
No
Name
Taraxerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taraxerone
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VC7U2M012Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VC7U2M012Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
VC7U2M012Z
Role
alias
Source
HERB_v2
Preferred
No
Name
VC7U2M012Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC04104836
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

D-Friedoolean-14-En-3-One芙蓉菊根FU RONG JU GENChinese Crossostephium Root(4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one514-07-8CHEMBL519077SkimmioneTARAXER-3-ONETaraxer-14-en-3-oneTaraxeronUNII-VC7U2M012ZVC7U2M012ZZINC04104836

Cross References

Trusted external identifiers retained for this final record.

Cas
514-07-8
Herb
HBIN023517HBIN045544
Npass
NPC117460NPC300282
Tcmid
20696
Tcmsp
MOL003487
Sym Map
SMIT01637SMIT05548
Tcm Id
1212012121629
Pub Chem
3921704503359950034492785
Tcmbank
TCMBANKIN022009TCMBANKIN028904TCMBANKIN052598
Itcmdb Generated
ITX-INGREDIENT-254261B0A130

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1
Mol Wt
424.7130000000002
Cas Id
514-07-8
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H]) ([H])C4([H])[H])[C@@]3(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(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
Mol Log P
8.377100000000006
Version
v1,v2
In Ch Ikey
DBCAVZSSFGIHQZ-YLAYQGCQSA-N
Ob Score
12.9008997412.900912.901
Suppress
0
Tcm Name
芙蓉菊根
Tcm Name2
FU RONG JU GEN
Mol2 Path
/TCM_database/2003_3d_all/8074.mol2
Reference
6, 620, 5379
Num Hdonors
0
Tcm Name En
Chinese Crossostephium Root
Drug Likeness
0.357
Num Hacceptors
1
Isomeric Smiles
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C
Molecule Weight
424.78
Canonical Smiles
CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
Herb Alias Names
Taraxerone514-07-8TaraxeronUNII-VC7U2M012ZVC7U2M012ZTaraxer-14-en-3-oneTARAXER-3-ONESkimmioneCHEMBL519077
Molecular Weight
424.7424.7 g/mol
Molecule Formula
C30H48O
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Num Rotatable Bonds
0