ITCMDBv1
IngredientID 11432

Arjunetin

C36H58O10

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11432
Core Entity Id
15874
Source Entity Count
1
Preferred Name
Arjunetin
Name En
Pubchem Id
21152828
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)CO)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Molecular Formula
C36H58O10
Molecular Weight
650.8500
Inchikey
CUOZRGBQTOSWAY-PWEPJYDOSA-N
Inchi
InChI=1S/C36H58O10/c1-31(2)12-14-36(30(44)46-29-26(41)25(40)24(39)20(17-37)45-29)15-13-34(6)18(23(36)28(31)43)8-9-22-33(5)16-19(38)27(42)32(3,4)21(33)10-11-35(22,34)7/h8,19-29,37-43H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C
Cas Id
31297-79-7
Ob Score
3.7980
Mol Logp
2.4337
Num H Donors
7
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.1770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Arjunetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arjunetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arjunetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
arjunetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
arjunetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2alpha,3beta,19alpha)-2,3,19-Trihydroxyolean-12-en-28-oic acid beta-D-glucopyranosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(2alpha,3beta,19alpha)-2,3,19-Trihydroxyolean-12-en-28-oic acid beta-D-glucopyranosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Deoxysericoside
Role
alias
Source
HERB_v2
Preferred
No
Name
24-Deoxysericoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
57NBA4DP8Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
57NBA4DP8Y
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760277
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760277
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjunetin, analytical standard
Role
alias
Source
HERB_v2
Preferred
No
Name
Arjunetin, analytical standard
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3987111
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3987111
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-50700
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-50700
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7592
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7592
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21571939
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21571939
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2alpha,3beta,19alpha)-2,3,19-Trihydroxyolean-12-en-28-oic acid beta-D-glucopyranosyl ester24-Deoxysericoside57NBA4DP8YAKOS040760277Arjunetin, analytical standardCHEMBL3987111DA-50700HY-N7592SCHEMBL21571939

Cross References

Trusted external identifiers retained for this final record.

Cas
31297-79-7
Herb
HBIN016843
Npass
NPC188414
Tcmid
40054
Tcmsp
MOL001448
Sym Map
SMIT03867
Pub Chem
21152828
Tcmbank
TCMBANKIN012675
Etcm Ingredient
arjunetin
Itcmdb Generated
ITX-INGREDIENT-6EC570F498E3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C36H58O10/c1-31(2)12-14-36(30(44)46-29-26(41)25(40)24(39)20(17-37)45-29)15-13-34(6)18(23(36)28(31)43)8-9-22-33(5)16-19(38)27(42)32(3,4)21(33)10-11-35(22,34)7/h8,19-29,37-43H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1
Mol Wt
650.8500000000001
Cas Id
31297-79-7
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)CO)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Mol Log P
2.433700000000001
Version
v1,v2
In Ch Ikey
CUOZRGBQTOSWAY-PWEPJYDOSA-N
Ob Score
3.7983.7982453.79824522
Suppress
0
Num Hdonors
7
Drug Likeness
0.177
Num Hacceptors
10
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C
Molecule Weight
650.94
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Herb Alias Names
(2alpha,3beta,19alpha)-2,3,19-Trihydroxyolean-12-en-28-oic acid beta-D-glucopyranosyl ester24-Deoxysericoside57NBA4DP8YArjunetin, analytical standardCHEMBL3987111SCHEMBL21571939HY-N7592AKOS040760277DA-50700
Molecular Weight
650.400
Molecular Weight
650.84
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.234
Quantitative Estimate Of Drug Likeness（Qed）
0.177