ITCMDBv1
IngredientID 1522

2alpha,3beta,23-trihydroxyolean-12-en-28-oicacid o-beta-d-xylopyranosyl-(1→3)-o-alpha-l-rhamnopy-ranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl ester

C33H39F2N3O5

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1522
Core Entity Id
4881
Source Entity Count
1
Preferred Name
2alpha,3beta,23-trihydroxyolean-12-en-28-oicacid o-beta-d-xylopyranosyl-(1→3)-o-alpha-l-rhamnopy-ranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl ester
Name En
Pubchem Id
126691513
Smiles Canonical
CCOC(=O)C1CC1C2=CC(=C(C=C2)OC)C3=C(N=C(C=C3)N4CCC4)CN5C(C(OC5O)C(=C)C=C(C=C(C)F)F)C
Molecular Formula
C33H39F2N3O5
Molecular Weight
595.6870
Inchikey
VZYWACXPZMDUDG-OJYRTUAVSA-N
Inchi
InChI=1S/C33H39F2N3O5/c1-6-42-32(39)27-17-25(27)22-8-10-29(41-5)26(16-22)24-9-11-30(37-12-7-13-37)36-28(24)18-38-21(4)31(43-33(38)40)19(2)14-23(35)15-20(3)34/h8-11,14-16,21,25,27,31,33,40H,2,6-7,12-13,17-18H2,1,3-5H3/b20-15+,23-14+/t21-,25+,27-,31+,33?/m0/s1
Isomeric Smiles
CCOC(=O)[C@H]1C[C@@H]1C2=CC(=C(C=C2)OC)C3=C(N=C(C=C3)N4CCC4)CN5[C@H]([C@H](OC5O)C(=C)/C=C(\C=C(/C)\F)/F)C
Cas Id
Ob Score
Mol Logp
5.7820
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
11
Drug Likeness
0.2590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2alpha,3beta,23-trihydroxyolean-12-en-28-oicacid o-beta-d-xylopyranosyl-(1→3)-o-alpha-l-rhamnopy-ranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3beta,23-trihydroxyolean-12-en-28-oicacid o-beta-d-xylopyranosyl-(1→3)-o-alpha-l-rhamnopy-ranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL18634796
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18634796
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

SCHEMBL18634796

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005211
Tcmid
21810
Pub Chem
126691513

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H39F2N3O5/c1-6-42-32(39)27-17-25(27)22-8-10-29(41-5)26(16-22)24-9-11-30(37-12-7-13-37)36-28(24)18-38-21(4)31(43-33(38)40)19(2)14-23(35)15-20(3)34/h8-11,14-16,21,25,27,31,33,40H,2,6-7,12-13,17-18H2,1,3-5H3/b20-15+,23-14+/t21-,25+,27-,31+,33?/m0/s1
Mol Wt
595.6870000000004
Mol Log P
5.782000000000007
In Ch Ikey
VZYWACXPZMDUDG-OJYRTUAVSA-N
Num Hdonors
1
Drug Likeness
0.259
Num Hacceptors
8
Isomeric Smiles
CCOC(=O)[C@H]1C[C@@H]1C2=CC(=C(C=C2)OC)C3=C(N=C(C=C3)N4CCC4)CN5[C@H]([C@H](OC5O)C(=C)/C=C(\C=C(/C)\F)/F)C
Canonical Smiles
CCOC(=O)C1CC1C2=CC(=C(C=C2)OC)C3=C(N=C(C=C3)N4CCC4)CN5C(C(OC5O)C(=C)C=C(C=C(C)F)F)C
Herb Alias Names
SCHEMBL18634796
Molecular Formula
C33H39F2N3O5
Num Rotatable Bonds
11