IngredientID 7464
6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-(2-methylbutanoyloxy)-beta-dihydroagaro-furan
C38H46O9
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
- 7464
- Core Entity Id
- 11478
- Source Entity Count
- 1
- Preferred Name
- 6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-(2-methylbutanoyloxy)-beta-dihydroagaro-furan
- Name En
- Pubchem Id
- 11215912
- Smiles Canonical
- CCC(C)C(=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
- C38H46O9
- Molecular Weight
- 646.7770
- Inchikey
- YNZFPBWLANBKMU-YCRSLCAZSA-N
- Inchi
- InChI=1S/C38H46O9/c1-8-23(2)34(41)45-31-30-32(43-25(4)39)38(47-36(30,5)6)24(3)19-21-28(44-29(40)22-20-26-15-11-9-12-16-26)37(38,7)33(31)46-35(42)27-17-13-10-14-18-27/h9-18,20,22-24,28,30-33H,8,19,21H2,1-7H3/b22-20+/t23?,24-,28+,30-,31-,32-,33-,37+,38-/m1/s1
- Isomeric Smiles
- CCC(C)C(=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
- 6.3404
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1750
- 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-(2-methylbutano-yloxy)--beta-dihydroagarofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-(2-methylbutanoyloxy)-beta-dihydroagaro-furan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6alpha-acetoxy-9beta-benzoyloxy-1beta-cinnamoyloxy-8beta-(2-methylbutanoyloxy)-beta-dihydroagaro-furan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6-alpha-Acetoxy-9-beta-benzoyloxy-1-beta-cinnamoyloxy-8-beta-(2-methylbutano-yloxy)--beta-dihydroagarofuran
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012194
Tcmid
132
Pub Chem
11215912
Etcm Ingredient
6-alpha-Acetoxy-9-beta-benzoyloxy-1-beta-cinnamoyloxy-8-beta-(2-methylbutano-yloxy)--beta-dihydroagarofuran
Itcmdb Generated
ITX-INGREDIENT-350E86452174
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H46O9/c1-8-23(2)34(41)45-31-30-32(43-25(4)39)38(47-36(30,5)6)24(3)19-21-28(44-29(40)22-20-26-15-11-9-12-16-26)37(38,7)33(31)46-35(42)27-17-13-10-14-18-27/h9-18,20,22-24,28,30-33H,8,19,21H2,1-7H3/b22-20+/t23?,24-,28+,30-,31-,32-,33-,37+,38-/m1/s1
Mol Wt
646.7770000000002
Mol Log P
6.340400000000007
In Ch Ikey
YNZFPBWLANBKMU-YCRSLCAZSA-N
Num Hdonors
0
Drug Likeness
0.175
Num Hacceptors
9
Isomeric Smiles
CCC(C)C(=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
CCC(C)C(=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
646.310
Molecular Formula
C38H46O9
Molecular Formula
C38H46O9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.175