ITCMDBv1
IngredientID 39243

1alpha,2alpha,6beta,8beta,13-pentaacetoxy-9beta-benzoyloxy-4beta-hydroxy-beta-dihydroagarofuran

C32H40O14

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Relationship Network

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39243
Core Entity Id
71914
Source Entity Count
1
Preferred Name
1alpha,2alpha,6beta,8beta,13-pentaacetoxy-9beta-benzoyloxy-4beta-hydroxy-beta-dihydroagarofuran
Name En
Pubchem Id
14078468
Smiles Canonical
CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
Molecular Formula
C32H40O14
Molecular Weight
648.6580
Inchikey
SIEZSHWOPJNWFA-SQSDACCSSA-N
Inchi
InChI=1S/C32H40O14/c1-16(33)40-15-31-25(43-19(4)36)22(41-17(2)34)14-30(8,39)32(31)26(44-20(5)37)23(29(6,7)46-32)24(42-18(3)35)27(31)45-28(38)21-12-10-9-11-13-21/h9-13,22-27,39H,14-15H2,1-8H3/t22-,23+,24-,25-,26+,27-,30-,31-,32-/m0/s1
Isomeric Smiles
CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
1.8204
Num H Donors
1
Num H Acceptors
14
Num Rotatable Bonds
8
Drug Likeness
0.3180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1alpha,2alpha,6beta,8beta,13-pentaacetoxy-9beta-benzoyloxy-4beta-hydroxy-beta-dihydroagarofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1alpha,2alpha,6beta,8beta,13-pentaacetoxy-9beta-benzoyloxy-4beta-hydroxy-beta-dihydroagarofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL3577221
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3577221
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL3577221

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002268
Npass
NPC16912
Tcmid
16804
Pub Chem
14078468

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H40O14/c1-16(33)40-15-31-25(43-19(4)36)22(41-17(2)34)14-30(8,39)32(31)26(44-20(5)37)23(29(6,7)46-32)24(42-18(3)35)27(31)45-28(38)21-12-10-9-11-13-21/h9-13,22-27,39H,14-15H2,1-8H3/t22-,23+,24-,25-,26+,27-,30-,31-,32-/m0/s1
Mol Wt
648.6580000000004
Mol Log P
1.820399999999999
In Ch Ikey
SIEZSHWOPJNWFA-SQSDACCSSA-N
Num Hdonors
1
Drug Likeness
0.318
Num Hacceptors
14
Isomeric Smiles
CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
Canonical Smiles
CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
Herb Alias Names
CHEMBL3577221
Molecular Formula
C32H40O14
Num Rotatable Bonds
8