IngredientID 39338

1beta,6alpha-diacetoxy-8beta,9beta-dibenzoyloxy-beta-dihydro-agarofuran

C33H38O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39338
Core Entity Id: 72707
Source Entity Count: 1
Preferred Name: 1beta,6alpha-diacetoxy-8beta,9beta-dibenzoyloxy-beta-dihydro-agarofuran
Name En
Pubchem Id: 11757904
Smiles Canonical: CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C
Molecular Formula: C33H38O9
Molecular Weight: 578.6580
Inchikey: BEFSLXRYNUMQJT-FAGROPTLSA-N
Inchi: InChI=1S/C33H38O9/c1-19-17-18-24(38-20(2)34)32(6)28(41-30(37)23-15-11-8-12-16-23)26(40-29(36)22-13-9-7-10-14-22)25-27(39-21(3)35)33(19,32)42-31(25,4)5/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24+,25-,26-,27-,28-,32+,33-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 4.9146
Num H Donors: 0
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.3480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

1-beta,6-alpha-Diacetoxy-8-beta,9-beta-dibenzoyloxy--beta-dihydroagarofuran

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1beta,6alpha-diacetoxy-8beta,9beta-dibenzoyloxy-beta-dihydro-agarofuran

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1beta,6alpha-diacetoxy-8beta,9beta-dibenzoyloxy-beta-dihydro-agarofuran

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

CHEMBL3608652

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3608652

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1-beta,6-alpha-Diacetoxy-8-beta,9-beta-dibenzoyloxy--beta-dihydroagarofuranCHEMBL3608652

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN002373

Npass

NPC211137

Tcmid

5291

Pub Chem

11757904

Etcm Ingredient

1-beta,6-alpha-Diacetoxy-8-beta,9-beta-dibenzoyloxy--beta-dihydroagarofuran

Itcmdb Generated

ITX-INGREDIENT-08E56F3E9637

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C33H38O9/c1-19-17-18-24(38-20(2)34)32(6)28(41-30(37)23-15-11-8-12-16-23)26(40-29(36)22-13-9-7-10-14-22)25-27(39-21(3)35)33(19,32)42-31(25,4)5/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24+,25-,26-,27-,28-,32+,33-/m1/s1

Mol Wt

578.6580000000002

Mol Log P

4.914600000000005

In Ch Ikey

BEFSLXRYNUMQJT-FAGROPTLSA-N

Num Hdonors

Drug Likeness

0.348

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C

Canonical Smiles

CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C

Herb Alias Names

CHEMBL3608652

Molecular Weight

578.250

Molecular Formula

C33H38O9

Molecular Formula

C33H38O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.013

Quantitative Estimate Of Drug Likeness（Qed）

0.348