ITCMDBv1
IngredientID 39092

1beta,2beta,9alpha-triacetoxy-8alpha-(2-hydroxy-isobutyry-oxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydo-agarofuran

C32H42O13

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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: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39092
Core Entity Id
70605
Source Entity Count
1
Preferred Name
1beta,2beta,9alpha-triacetoxy-8alpha-(2-hydroxy-isobutyry-oxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydo-agarofuran
Name En
Pubchem Id
162826551
Smiles Canonical
COC(=O)[C@@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@@]23C[C@@H]([C@@H](OC(=O)C(C)(C)O)[C@@H](OC(C)=O)[C@]12COC(=O)c1ccccc1)C(C)(C)O3
Molecular Formula
C32H42O13
Molecular Weight
634.2600
Inchikey
YEKJQFKUGLYABZ-MLNRWTJFSA-N
Inchi
InChI=1S/C32H42O13/c1-17(33)42-21-15-30(7,39)32-14-20(29(5,6)45-32)23(44-27(37)28(3,4)38)24(43-18(2)34)31(32,22(21)26(36)40-8)16-41-25(35)19-12-10-9-11-13-19/h9-13,20-24,38-39H,14-16H2,1-8H3/t20-,21-,22-,23+,24+,30-,31-,32-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.8000
Num H Donors
2
Num H Acceptors
13
Num Rotatable Bonds
13
Drug Likeness
Polar Surface Area
181.0000
Molecular Volume
Alogp

Names

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

Name
1beta,2beta,9alpha-Triacetoxy-8alpha-(2-hydroxy-isobutyryoxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydoagarofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta,2beta,9alpha-Triacetoxy-8alpha-(2-hydroxy-isobutyryoxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydoagarofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta,2beta,9alpha-triacetoxy-8alpha-(2-hydroxy-isobutyry-oxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydo-agarofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta,2beta,9alpha-triacetoxy-8alpha-(2-hydroxy-isobutyry-oxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydo-agarofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO GAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AngIed Bittersweet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1beta,2beta,9alpha-triacetoxy-8alpha-(2-hydroxy-isobutyryoxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydoagarofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
1beta,2beta,9alpha-triacetoxy-8alpha-(2-hydroxy-isobutyryoxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydoagarofuran
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1beta,2beta,9alpha-Triacetoxy-8alpha-(2-hydroxy-isobutyryoxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydoagarofuran苦树皮DIAO GAN MAAngIed Bittersweet

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002352
Tcmid
2150832088
Tcmbank
TCMBANKIN000998
Etcm Ingredient
1beta,2beta,9alpha-Triacetoxy-8alpha-(2-hydroxy-isobutyryoxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydoagarofuran
Itcmdb Generated
ITX-INGREDIENT-11329A0B5EEDITX-INGREDIENT-9AE7FB264440

Attributes

Merged source attributes and domain-specific metadata.

Smiles
[C@]12(C([H])([H])OC(c3c([H])c([H])c([H])c([H])c3[H])=O)[C@@]4([C@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)[C@]1(C(OC([H])([H])[H])=O)[H])C([H])([H])[C@]([H])(C(C([H])([H])[H]) (C([H])([H])[H])O4)[C@](OC(=O)C(C([H])([H])[H])(O[H])C([H])([H])[H])([H])[C@]2(OC(C([H])([H])[H])=O)[H]
Tcm Name
苦树皮
Tcm Name2
DIAO GAN MA
Mol2 Path
/TCM_database/2003_3d_all/8487.mol2
Reference
824
Tcm Name En
AngIed Bittersweet
Herb Alias Names
1beta,2beta,9alpha-triacetoxy-8alpha-(2-hydroxy-isobutyryoxy)-15-benzoyloxy-4alpha-hydroxy-beta-dihydoagarofuran
Molecular Weight
634.260
Molecular Formula
C32H42O13
Molecular Formula
C32H42O13
Molecular Formula
C32H42O13
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.313