ITCMDBv1
IngredientID 10068

Alisol e 24-acetate

C32H52O6

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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10068
Core Entity Id
14356
Source Entity Count
1
Preferred Name
Alisol e 24-acetate
Name En
Pubchem Id
24884081
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])([C@@]([H])(O[H])C([H])([H])C(=C([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])([C@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])OC(=O)C([H])([H])[H ])O[H])C([H])([H])C2([H])[H])[C@]23C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula
C32H52O6
Molecular Weight
532.7620
Inchikey
WXHUQVMHWUQNTG-JSWHPQHOSA-N
Inchi
InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
Isomeric Smiles
C[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2CC(C3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
Cas Id
Ob Score
24.2148
Mol Logp
5.3653
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.3140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Alisol A 24-Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alisol A 24-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alisol A Monoacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alisol A monoacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alisol A monoacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alisol E 24-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alisol E 24-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alisol E 24-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alisol a 24-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol a 24-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alisol a monoacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol a monoacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alisol e 24-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alisol e 24-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alisol A 24-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alisol a 24-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
泽泻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZE XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Waterplantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3R,4S,6R)-2,4-dihydroxy-6-((5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-2-methylheptan-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
18674-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
18674-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dihydroxy-6-(17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-14-en-14-yl)-2-methylheptan-3-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxy-6-(17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-14-en-14-yl)-2-methylheptan-3-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
24-acetylalisol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-acetylalisol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Alisol A (24-acetate)
Role
alias
Source
HERB_v2
Preferred
No
Name
Alisol A monoacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Alisol A monoacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alisol A,24-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3121587
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3121587
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
alisol a 24-acetate
Role
alias
Source
TCMBank
Preferred
No
Name
alisol a monoacetate
Role
alias
Source
TCMBank
Preferred
No
Name
alisol e 24-acetate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Alisol A 24-AcetateAlisol A Monoacetate泽泻ZE XIEOriental Waterplantain((3R,4S,6R)-2,4-dihydroxy-6-((5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-2-methylheptan-3-yl) acetate18674-16-32,4-Dihydroxy-6-(17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-14-en-14-yl)-2-methylheptan-3-yl acetic acid24-acetylalisol AAlisol A (24-acetate)Alisol A,24-acetateCHEMBL3121587[(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015140HBIN015142HBIN015157
Npass
NPC128199NPC30677
Tcmid
24970892898
Tcmsp
MOL000829
Sym Map
SMIT02366SMIT03348SMIT14232
Tcm Id
1753419460214737035
Pub Chem
24884081743443937541255276336194
Tcmbank
TCMBANKIN003934TCMBANKIN024440TCMBANKIN055029TCMBANKIN059317
Etcm Ingredient
Alisol A monoacetateAlisol E 24-acetatealisol A 24-acetate
Itcmdb Generated
ITX-INGREDIENT-64BBD3B5ED2BITX-INGREDIENT-69DCB3D92EA9ITX-INGREDIENT-7187A3900AB6ITX-INGREDIENT-803350031EB2ITX-INGREDIENT-9DB95A06BD5DITX-INGREDIENT-CA9904269DEAITX-INGREDIENT-F30A6B3EE773

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22?,23+,24?,26?,27-,30+,31+,32+/m1/s1
Mol Wt
532.7620000000005
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])([C@@]([H])(O[H])C([H])([H])C(=C([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])([C@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])OC(=O)C([H])([H])[H ])O[H])C([H])([H])C2([H])[H])[C@]23C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=OCC(CC(C(C(C)(C)O)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
Mol Log P
5.365300000000007
Version
v1,v2
In Ch Ikey
WXHUQVMHWUQNTG-JSWHPQHOSA-NWXHUQVMHWUQNTG-ULXGSGNMSA-N
Ob Score
24.2147505824.21475124.215
Suppress
0
Tcm Name
泽泻
Tcm Name2
ZE XIE
Mol2 Path
/TCM_database/2003_3d_all/283.mol2/TCM_database/2007_3d_all/00898.mol2
Reference
22136, 1661, 1662, 1663, 1664, 5501
Num Hdonors
3
Tcm Name En
Oriental WaterplantainOriental Waterplantain
Drug Likeness
0.314
Num Hacceptors
6
Isomeric Smiles
C[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2CC(C3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)OC[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
Molecule Weight
532.84
Canonical Smiles
CC(CC(C(C(C)(C)O)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
Herb Alias Names
18674-16-3[(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetateCHEMBL3121587Alisol A (24-acetate)Alisol A,24-acetate24-acetylalisol AAlisol A monoacetate((3R,4S,6R)-2,4-dihydroxy-6-((5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-2-methylheptan-3-yl) acetate2,4-Dihydroxy-6-(17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-14-en-14-yl)-2-methylheptan-3-yl acetic acid
Molecular Weight
532.380
Molecular Weight
532.8 g/mol
Molecule Formula
C32H52O6
Molecular Formula
C32H52O6
Molecular Formula
C32H52O6
Molecular Formula
C32H52O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.4510.6790.725
Quantitative Estimate Of Drug Likeness（Qed）
0.314