IngredientID 7462
6alpha-acetoxy-1beta,8beta-dibenzoyloxy-9beta-hydroxy-beta-dihydroagarofuran
C31H36O8
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
- 7462
- Core Entity Id
- 11476
- Source Entity Count
- 1
- Preferred Name
- 6alpha-acetoxy-1beta,8beta-dibenzoyloxy-9beta-hydroxy-beta-dihydroagarofuran
- Name En
- Pubchem Id
- 11307180
- Smiles Canonical
- CC1CCC(C2(C13C(C(C(C2O)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5
- Molecular Formula
- C31H36O8
- Molecular Weight
- 536.6210
- Inchikey
- NYMZTLBMPCSTEJ-DVLONLDQSA-N
- Inchi
- InChI=1S/C31H36O8/c1-18-16-17-22(37-27(34)20-12-8-6-9-13-20)30(5)25(33)24(38-28(35)21-14-10-7-11-15-21)23-26(36-19(2)32)31(18,30)39-29(23,3)4/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24-,25-,26-,30+,31-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2O)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 4.3438
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-alpha-Acetoxy-1-beta,8-beta-dibenzoyloxy-9-beta-hydroxy--beta-dihydroagarofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6alpha-acetoxy-1beta,8beta-dibenzoyloxy-9beta-hydroxy-beta-dihydroagarofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6alpha-acetoxy-1beta,8beta-dibenzoyloxy-9beta-hydroxy-beta-dihydroagarofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6-alpha-Acetoxy-1-beta,8-beta-dibenzoyloxy-9-beta-hydroxy--beta-dihydroagarofuran
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012192
Tcmid
155
Pub Chem
11307180
Etcm Ingredient
6-alpha-Acetoxy-1-beta,8-beta-dibenzoyloxy-9-beta-hydroxy--beta-dihydroagarofuran
Itcmdb Generated
ITX-INGREDIENT-6AB03B7CAED1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H36O8/c1-18-16-17-22(37-27(34)20-12-8-6-9-13-20)30(5)25(33)24(38-28(35)21-14-10-7-11-15-21)23-26(36-19(2)32)31(18,30)39-29(23,3)4/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24-,25-,26-,30+,31-/m1/s1
Mol Wt
536.6210000000003
Mol Log P
4.343800000000003
In Ch Ikey
NYMZTLBMPCSTEJ-DVLONLDQSA-N
Num Hdonors
1
Drug Likeness
0.444
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2O)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5
Canonical Smiles
CC1CCC(C2(C13C(C(C(C2O)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5
Molecular Weight
536.240
Molecular Formula
C31H36O8
Molecular Formula
C31H36O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.444