IngredientID 38869

16beta-hydroxy-18beta-h-oleanolic acid-28-o-beta-d-glucopyranoside

C36H58O9

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Herb: 2Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38869
Core Entity Id: 68466
Source Entity Count: 1
Preferred Name: 16beta-hydroxy-18beta-h-oleanolic acid-28-o-beta-d-glucopyranoside
Name En
Pubchem Id: 6325375
Smiles Canonical: [C@]1([H])(O[H])C([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([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[ H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=O)[C@@]([H])(O[H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C1(C([H])([H])[H])C([H])([H]) [H]
Molecular Formula: C36H58O9
Molecular Weight: 634.8510
Inchikey: VUBCDVLKKVVOTB-ORVHFINVSA-N
Inchi: InChI=1S/C36H58O9/c1-31(2)14-15-36(30(43)45-29-28(42)27(41)26(40)21(18-37)44-29)20(16-31)19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-34(23,6)35(19,7)17-25(36)39/h8,20-29,37-42H,9-18H2,1-7H3/t20?,21-,22?,23?,24?,25?,26-,27+,28-,29+,33+,34-,35?,36?/m1/s1
Isomeric Smiles: C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O
Cas Id
Ob Score
Mol Logp: 3.4629
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 3
Drug Likeness: 0.2020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

16beta-Hydroxy-18beta-H-oleanolic acid-28-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

16beta-Hydroxy-18beta-H-oleanolic acid-28-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

16beta-hydroxy-18beta-h-oleanolic acid-28-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

16beta-hydroxy-18beta-h-oleanolic acid-28-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

头序楤木

Role

TCM_name

Source

TCMBank

Preferred

Name

TOU XU SONG MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

16β-hydroxy-18βh-oleanolicacid-28-o-β-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

头序楤木TOU XU SONG MU16β-hydroxy-18βh-oleanolicacid-28-o-β-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN001827

Npass

NPC20976

Tcmid

1055031244

Pub Chem

6325375

Tcmbank

TCMBANKIN038049

Etcm Ingredient

16beta-Hydroxy-18beta-H-oleanolic acid-28-O-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-BEA478F8C501

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H58O9/c1-31(2)14-15-36(30(43)45-29-28(42)27(41)26(40)21(18-37)44-29)20(16-31)19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-34(23,6)35(19,7)17-25(36)39/h8,20-29,37-42H,9-18H2,1-7H3/t20?,21-,22?,23?,24?,25?,26-,27+,28-,29+,33+,34-,35?,36?/m1/s1

Mol Wt

634.8510000000005

Smiles

[C@]1([H])(O[H])C([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([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[ H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=O)[C@@]([H])(O[H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C1(C([H])([H])[H])C([H])([H]) [H]

Mol Log P

3.462900000000003

In Ch Ikey

VUBCDVLKKVVOTB-ORVHFINVSA-N

Tcm Name

头序楤木

Tcm Name2

TOU XU SONG MU

Mol2 Path

/TCM_database/2003_3d_all/4135.mol2

Reference

398

Num Hdonors

Drug Likeness

0.202

Num Hacceptors

Isomeric Smiles

C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O

Canonical Smiles

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

Molecular Weight

634.410

Molecular Formula

C36H58O9

Molecular Formula

C36H58O9

Molecular Formula

C36H58O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.995

Quantitative Estimate Of Drug Likeness（Qed）

0.202