ITCMDBv1
IngredientID 19431

Taraxeryl acetate

C32H52O2

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Herb: 12Ingredient: 1Target: 1Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19431
Core Entity Id
24780
Source Entity Count
1
Preferred Name
Taraxeryl acetate
Name En
Pubchem Id
129316866
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])[C@@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula
C32H52O2
Molecular Weight
468.7660
Inchikey
YWJGYBXHXATAQY-BOTWUFHUSA-N
Inchi
InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
Cas Id
127-22-0
Ob Score
9.5940
Mol Logp
8.7397
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.2840
Polar Surface Area
26.0000
Molecular Volume
371.0000
Alogp
8.0000

Names

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

Name
Friedoolean-14-En-3-Yl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Taraxerol Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Taraxeryl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Friedoolean-14-En-3-Yl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Friedoolean-14-en-3-yl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Friedoolean-14-en-3-yl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Friedoolean-14-en-3-yl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taraxerol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Taraxerol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taraxerol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taraxerol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taraxeryl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Taraxeryl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taraxeryl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taraxeryl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
taraxerol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
taraxeryl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2189-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2189-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Friedoolean-14-en-3-ol, acetate, (3beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
D-Friedoolean-14-en-3beta-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Friedoolean-14-en-3beta-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
D-Friedoolean-14-en-3beta-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70944487
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70944487
Role
alias
Source
HERB_v2
Preferred
No
Name
Friedoolean-14-en-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Friedoolean-14-en-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23929102
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23929102
Role
alias
Source
HERB_v2
Preferred
No
Name
Taraxenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Taraxenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taraxerol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Taraxerol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taraxeryl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taraxeryl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Friedoolean-14-En-3-Yl AcetateTaraxerol Acetate2189-80-2D-Friedoolean-14-en-3-ol, acetate, (3beta)-D-Friedoolean-14-en-3beta-yl acetateDTXSID70944487SCHEMBL23929102Taraxenol acetate[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] ethanoateacetic acid [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] ester

Cross References

Trusted external identifiers retained for this final record.

Cas
127-22-0
Herb
HBIN026768HBIN045543HBIN045545
Npass
NPC88686
Tcmid
2069733761
Tcmsp
MOL006322
Sym Map
SMIT07965SMIT17857SMIT27017
Tcm Id
628
Pub Chem
129316866132477930138114876520596894225
Tcmbank
TCMBANKIN007638TCMBANKIN012617TCMBANKIN048054TCMBANKIN057343
Etcm Ingredient
taraxerol acetatetaraxeryl acetate
Itcmdb Generated
ITX-INGREDIENT-6F2533F1F032ITX-INGREDIENT-7B6C50C28171ITX-INGREDIENT-7CE98300BFB2ITX-INGREDIENT-F1EC6D90DFAC

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1
Mol Wt
468.7660000000003
Cas Id
127-22-0
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])[C@@]1([H])OC(=O)C([H])([H])[H]CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C
37 Flag
37
C Count
32
Mol Log P
8.739700000000004
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
YWJGYBXHXATAQY-BOTWUFHUSA-N
Ob Score
9.5949.594059.594050497
Suppress
0
Tcm Name
芙蓉菊根
Tcm Name2
FU RONG JU GEN
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/taraxeryl acetate.mol2/TCM_database/2003_3d_all/8075.mol2
Reference
2, 6, 474, 660
Num Hdonors
0
Tcm Name En
Chinese Crossostephium Root
Num H Donors
0
Drug Likeness
0.284
Num Hacceptors
2
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
Molecule Weight
468.84
Num H Acceptors
2
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C
Herb Alias Names
Taraxerol acetateTaraxeryl acetate2189-80-2[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetateTaraxerylacetateTaraxenol acetateD-Friedoolean-14-en-3beta-yl acetateSCHEMBL23929102DTXSID70944487
Molecular Weight
468.400
Molecular Volume
371
Molecular Weight
426.72468.8 g/mol
Molecular Formula
C32H52O2
Molecular Formula
C30H50OC32H52O2
Molecular Formula
C32H52O2
Num Rotatable Bonds
1
Num Rotatable Bonds
2
Molecular Polar Surface Area
26
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.284