ITCMDBv1
IngredientID 25036

Lupeyl 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
25036
Core Entity Id
31023
Source Entity Count
1
Preferred Name
Lupeyl acetate
Name En
Pubchem Id
137706553
Smiles Canonical
C1([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([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@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]
Molecular Formula
C32H52O2
Molecular Weight
468.7660
Inchikey
ODSSDTBFHAYYMD-YOJQYFTNSA-N
Inchi
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C
Cas Id
1617-68-1
Ob Score
9.1030
Mol Logp
8.5956
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.2990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lupeol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lupeol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupeol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lupeol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lupeol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lupeyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupeyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lupeyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
无漏子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU LOU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Phoenix Date
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1617-68-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1617-68-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1617-68-1
Role
alias
Source
TCMBank
Preferred
No
Name
3-Acetyllupeol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Acetyllupeol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Acetyllupeol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Acetyllupeol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Acetyllupeol
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-076591
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta[a]chrysen-9-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyllupeol
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetyllupeol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08630
Role
alias
Source
TCMBank
Preferred
No
Name
CLERODOL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
CLERODOL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 216-575-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 216-575-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 216-575-8
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01060014
Role
alias
Source
TCMBank
Preferred
No
Name
LUPENYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
LUPENYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Lup-20(29)-en-3-ol, acetate, (3beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-en-3beta-ol, acetate (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Lupeol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Lupeol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupeyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupeyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 281806
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-WJ3A89G0H6
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-WJ3A89G0H6
Role
alias
Source
HERB_v2
Preferred
No
Name
lupeol acetate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Lupeol Acetate无漏子WU LOU ZIPhoenix Date1617-68-13-Acetyllupeol3-O-AcetyllupeolAIDS-076591Acetic acid (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta[a]chrysen-9-yl esterAcetyllupeolC08630CLERODOL ACETATEEINECS 216-575-8LMPR01060014LUPENYL ACETATELup-20(29)-en-3-ol, acetate, (3beta)-Lup-20(29)-en-3beta-ol, acetate (8CI)NSC 281806UNII-WJ3A89G0H6

Cross References

Trusted external identifiers retained for this final record.

Cas
1617-68-1
Herb
HBIN033753HBIN033759
Npass
NPC305835
Tcmid
13093
Tcmsp
MOL000530
Sym Map
SMIT03104SMIT16367
Tcm Id
13249132502032120322
Pub Chem
13770655392157
Tcmbank
TCMBANKIN001352TCMBANKIN027838TCMBANKIN053953
Etcm Ingredient
Lupeol acetate
Itcmdb Generated
ITX-INGREDIENT-0A10B3CFB2AFITX-INGREDIENT-6448BBC94F80

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1
Mol Wt
468.7660000000004
Cas Id
1617-68-1
Smiles
C1([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([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@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
Mol Log P
8.595600000000006
Version
v1,v2
In Ch Ikey
ODSSDTBFHAYYMD-YOJQYFTNSA-N
Ob Score
9.1039.1032619.103261113
Suppress
1
Tcm Name
无漏子
Tcm Name2
WU LOU ZI
Mol2 Path
/TCM_database/2003_3d_all/5005.mol2
Reference
6, 658, 2536, 4143
Num Hdonors
0
Tcm Name En
Phoenix Date
Drug Likeness
0.299
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C
Molecule Weight
468.84
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
Herb Alias Names
Lupeyl acetate1617-68-13-AcetyllupeolLUPENYL ACETATE3-O-AcetyllupeolAcetyllupeolUNII-WJ3A89G0H6CLERODOL ACETATEEINECS 216-575-8
Molecular Weight
468.400
Molecular Weight
468.75468.8 g/mol
Molecular Formula
C32H52O2
Molecular Formula
C32H52O2
Molecular Formula
C32H52O2
Num Rotatable Bonds
2
Link Ingredient Id
3104.0
Fda Maximum Daily Dose (Fdamdd)
0.461
Quantitative Estimate Of Drug Likeness（Qed）
0.299