IngredientID 28423

Oleanolicacid 3-o-beta-d-xylopyranosyl(1→6)-beta-d-glucopyranosyl(1→6)-beta-d-glucopyranoside

C47H76O17

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28423
Core Entity Id: 34778
Source Entity Count: 1
Preferred Name: Oleanolicacid 3-o-beta-d-xylopyranosyl(1→6)-beta-d-glucopyranosyl(1→6)-beta-d-glucopyranoside
Name En
Pubchem Id: 162986384
Smiles Canonical: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1
Molecular Formula: C47H76O17
Molecular Weight: 912.5100
Inchikey: SAPHLLAJXWRHLX-AMBVUGESSA-N
Inchi: InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)64-40-37(56)34(53)32(51)26(63-40)21-61-39-36(55)33(52)31(50)25(62-39)20-60-38-35(54)30(49)24(48)19-59-38/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40-,44-,45+,46+,47-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 1.7000
Num H Donors: 10
Num H Acceptors: 17
Num Rotatable Bonds: 9
Drug Likeness
Polar Surface Area: 275.0000
Molecular Volume
Alogp

Names

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

Name

Oleanolic acid 3-O-beta-D-xylopyranosyl (1-6)-beta-D-glucopyranosyl (1-6)-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Oleanolic acid 3-o-beta-d-xylopyranosyl(1-6)-beta-d-glucopyranosyl(1-6)-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Oleanolicacid 3-o-beta-d-xylopyranosyl(1→6)-beta-d-glucopyranosyl(1→6)-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

oleanolic acid 3-o-beta-d-xylopyranosyl(1-6)-beta-d-glucopyranosyl(1-6)-beta-d-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

AustraIian CowpIant

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Oleanolic acid 3-O-beta-D-xylopyranosyl (1-6)-beta-D-glucopyranosyl (1-6)-beta-D-glucopyranosideOleanolic acid 3-o-beta-d-xylopyranosyl(1-6)-beta-d-glucopyranosyl(1-6)-beta-d-glucopyranosideAustraIian CowpIant

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037996HBIN037997

Tcmid

1605231753

Tcmbank

TCMBANKIN005412TCMBANKIN009878

Etcm Ingredient

Oleanolic acid 3-O-beta-D-xylopyranosyl (1-6)-beta-D-glucopyranosyl (1-6)-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-7F7A405FCD8BITX-INGREDIENT-BCB1765E5534

Attributes

Merged source attributes and domain-specific metadata.

Smiles

C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(O[H])=O)(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C (C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([ H])O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O7)O6)O5)C([H])([H])C8([H])[H])[C@@]48C([H])([H])[H])[C@@]3([H])C1([H])[H]

Tcm Name

匙羹藤

Tcm Name2

CHI GENG TENG

Mol2 Path

/TCM_database/2003_3d_all/6474.mol2

Reference

766

Tcm Name En

AustraIian CowpIant

Molecular Weight

912.510

Molecular Formula

C47H76O17

Molecular Formula

C47H76O17

Molecular Formula

C47H76O17

Fda Maximum Daily Dose (Fdamdd)

0.946

Quantitative Estimate Of Drug Likeness（Qed）

0.116