ITCMDBv1
IngredientID 4812

3-o-alpha-(2''-o-acetyl)-d-xylopyranosyl-3beta-hy-droxyolean-12-ene-28,29-dioicacid

C37H56O10

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
4812
Core Entity Id
8540
Source Entity Count
1
Preferred Name
3-o-alpha-(2''-o-acetyl)-d-xylopyranosyl-3beta-hy-droxyolean-12-ene-28,29-dioicacid
Name En
Pubchem Id
162908284
Smiles Canonical
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)OC[C@@H](O)[C@@H]1O
Molecular Formula
C37H56O10
Molecular Weight
660.3900
Inchikey
GLJXJVQUAZLDMK-NMSVZKPFSA-N
Inchi
InChI=1S/C37H56O10/c1-20(38)46-28-27(40)23(39)19-45-29(28)47-26-11-12-34(5)24(32(26,2)3)10-13-36(7)25(34)9-8-21-22-18-33(4,30(41)42)14-16-37(22,31(43)44)17-15-35(21,36)6/h8,22-29,39-40H,9-19H2,1-7H3,(H,41,42)(H,43,44)/t22-,23-,24-,25-,26-,27+,28-,29+,33-,34-,35-,36-,37+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.9000
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
6
Drug Likeness
Polar Surface Area
160.0000
Molecular Volume
Alogp

Names

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

Name
3-O-alpha-(2''-O-Acetyl)-D-xylopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-alpha-(2''-O-Acetyl)-D-xylopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-alpha-(2''-o-acetyl)-d-xylopyranosyl-3beta-hy-droxyolean-12-ene-28,29-dioicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-alpha-(2''-o-acetyl)-d-xylopyranosyl-3beta-hy-droxyolean-12-ene-28,29-dioicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
异叶梁王茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI YE LIANG WANG CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
David FaIsepanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-o-alpha-(2''-o-acetyl)-d-xylopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-o-alpha-(2''-o-acetyl)-d-xylopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-O-alpha-(2''-O-Acetyl)-D-xylopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid异叶梁王茶YI YE LIANG WANG CHADavid FaIsepanax

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009052
Tcmid
30356533
Tcmbank
TCMBANKIN005641
Etcm Ingredient
3-O-alpha-(2''-O-Acetyl)-D-xylopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid
Itcmdb Generated
ITX-INGREDIENT-1E4DEDA99478ITX-INGREDIENT-B7B5657698AB

Attributes

Merged source attributes and domain-specific metadata.

Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[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@]1([H])O[C@@]6([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O6
Tcm Name
异叶梁王茶
Tcm Name2
YI YE LIANG WANG CHA
Mol2 Path
/TCM_database/2003_3d_all/150.mol2
Reference
216
Tcm Name En
David FaIsepanax
Herb Alias Names
3-o-alpha-(2''-o-acetyl)-d-xylopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioic acid
Molecular Weight
660.390
Molecular Formula
C37H56O10
Molecular Formula
C37H56O10
Molecular Formula
C37H56O10
Fda Maximum Daily Dose (Fdamdd)
0.626
Quantitative Estimate Of Drug Likeness（Qed）
0.172