IngredientID 39270
1alpha,6beta,8beta,14-tetraacetoxy-9beta-benzoyloxydi-hydro-beta-agarofuran
C30H38O11
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
- 39270
- Core Entity Id
- 72145
- Source Entity Count
- 1
- Preferred Name
- 1alpha,6beta,8beta,14-tetraacetoxy-9beta-benzoyloxydi-hydro-beta-agarofuran
- Name En
- Pubchem Id
- 10840876
- Smiles Canonical
- CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C
- Molecular Formula
- C30H38O11
- Molecular Weight
- 574.6230
- Inchikey
- BVFLIUGCQWUBKI-UFCJWVPDSA-N
- Inchi
- InChI=1S/C30H38O11/c1-16-13-14-22(37-18(3)32)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)23-25(39-20(5)34)30(16,29)41-28(23,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23?,24-,25?,26-,29+,30?/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H]([C@@]2(C13C(C([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1639
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1alpha,6beta,8beta,14-tetraacetoxy-9beta-benzoyloxydi-hydro-beta-agarofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1alpha,6beta,8beta,14-tetraacetoxy-9beta-benzoyloxydi-hydro-beta-agarofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002296
Tcmid
21008
Pub Chem
10840876
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O11/c1-16-13-14-22(37-18(3)32)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)23-25(39-20(5)34)30(16,29)41-28(23,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23?,24-,25?,26-,29+,30?/m1/s1
Mol Wt
574.6230000000004
Mol Log P
3.163900000000002
In Ch Ikey
BVFLIUGCQWUBKI-UFCJWVPDSA-N
Num Hdonors
0
Drug Likeness
0.35
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1CC[C@@H]([C@@]2(C13C(C([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C
Canonical Smiles
CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C
Molecular Formula
C30H38O11
Num Rotatable Bonds
7