IngredientID 7465
6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-butanoyloxy-beta-dihydroagarofuran
C37H44O9
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7465
- Core Entity Id
- 11479
- Source Entity Count
- 1
- Preferred Name
- 6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-butanoyloxy-beta-dihydroagarofuran
- Name En
- Pubchem Id
- 11786967
- Smiles Canonical
- CCCC(=O)OC1C2C(C3(C(CCC(C3(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C=CC5=CC=CC=C5)C)OC2(C)C)OC(=O)C
- Molecular Formula
- C37H44O9
- Molecular Weight
- 632.7500
- Inchikey
- FJAFFFDXVVZCSB-FKIVDDFKSA-N
- Inchi
- InChI=1S/C37H44O9/c1-7-14-28(39)44-31-30-32(42-24(3)38)37(46-35(30,4)5)23(2)19-21-27(43-29(40)22-20-25-15-10-8-11-16-25)36(37,6)33(31)45-34(41)26-17-12-9-13-18-26/h8-13,15-18,20,22-23,27,30-33H,7,14,19,21H2,1-6H3/b22-20+/t23-,27+,30-,31-,32-,33-,36+,37-/m1/s1
- Isomeric Smiles
- CCCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]3([C@@H](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC2(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0944
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-alpha-Acetoxy-9-beta-benzoyloxy-1-beta-cinnamoyloxy-8-beta-butanoyloxy--beta-di-hydroagarofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-butanoyloxy-beta-dihydroagarofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-butanoyloxy-beta-dihydroagarofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6-alpha-Acetoxy-9-beta-benzoyloxy-1-beta-cinnamoyloxy-8-beta-butanoyloxy--beta-di-hydroagarofuran
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012195
Tcmid
131
Pub Chem
11786967
Etcm Ingredient
6-alpha-Acetoxy-9-beta-benzoyloxy-1-beta-cinnamoyloxy-8-beta-butanoyloxy--beta-di-hydroagarofuran
Itcmdb Generated
ITX-INGREDIENT-2530A611FFE9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H44O9/c1-7-14-28(39)44-31-30-32(42-24(3)38)37(46-35(30,4)5)23(2)19-21-27(43-29(40)22-20-25-15-10-8-11-16-25)36(37,6)33(31)45-34(41)26-17-12-9-13-18-26/h8-13,15-18,20,22-23,27,30-33H,7,14,19,21H2,1-6H3/b22-20+/t23-,27+,30-,31-,32-,33-,36+,37-/m1/s1
Mol Wt
632.7500000000001
Mol Log P
6.094400000000006
In Ch Ikey
FJAFFFDXVVZCSB-FKIVDDFKSA-N
Num Hdonors
0
Drug Likeness
0.184
Num Hacceptors
9
Isomeric Smiles
CCCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]3([C@@H](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC2(C)C)OC(=O)C
Canonical Smiles
CCCC(=O)OC1C2C(C3(C(CCC(C3(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C=CC5=CC=CC=C5)C)OC2(C)C)OC(=O)C
Molecular Weight
632.300
Molecular Formula
C37H44O9
Molecular Formula
C37H44O9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.184