IngredientID 39336
1β,5α,11-Triacetoxy-7β-benzoyl-4α-hydroxy-8β-nicotinoyldihydroagarofuran
C34H39NO12
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Herb: 6Ingredient: 1Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39336
- Core Entity Id
- 72695
- Source Entity Count
- 1
- Preferred Name
- 1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran
- Name En
- 1β,5α,11-Triacetoxy-7β-benzoyl-4α-hydroxy-8β-nicotinoyldihydroagarofuran
- Pubchem Id
- 5321999
- Smiles Canonical
- CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C
- Molecular Formula
- C34H39NO12
- Molecular Weight
- 653.6810
- Inchikey
- LISHAQDJMDPPOF-HFEPJMNKSA-N
- Inchi
- InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24?,25?,26?,27?,28-,32+,33+,34?/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]12[C@@H](C(C3C(C1([C@@](CCC2OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5
- Cas Id
- Ob Score
- 9.1839
- Mol Logp
- 2.9677
- Num H Donors
- 1
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1Beta,5Alpha,11-Triacetoxy-7Beta-Benzoyl-4Alpha-Hydroxy-8Beta-Nicotinoyl-Dihydroagarofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1beta,5alpha,11-Triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta,5alpha,11-Triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran
Role
alias
Source
TCMBank
Preferred
No
Name
1β,5α,11-triacetoxy-7β-benzoyl-4α-hydroxy-8β-nicotinoyl-dihydroagarofuran
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1β,5α,11-triacetoxy-7β-benzoyl-4α-hydroxy-8β-nicotinoyl-dihydroagarofuran
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002371
Npass
NPC26676
Tcmid
2149632086
Tcmsp
MOL012994
Sym Map
SMIT13703SMIT17970
Pub Chem
5321999
Tcmbank
TCMBANKIN042507
Etcm Ingredient
1beta,5alpha,11-Triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran
Itcmdb Generated
ITX-INGREDIENT-2248F716D587
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24?,25?,26?,27?,28-,32+,33+,34?/m1/s1
Mol Wt
653.6810000000003
Smiles
CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C
Mol Log P
2.9677
Version
v1,v2
In Ch Ikey
LISHAQDJMDPPOF-HFEPJMNKSA-N
Ob Score
9.1839399.1839392029.184
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/8485.mol2
Reference
758
Num Hdonors
1
Drug Likeness
0.326
Num Hacceptors
13
Isomeric Smiles
CC(=O)OC[C@]12[C@@H](C(C3C(C1([C@@](CCC2OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5
Molecule Weight
653.74
Canonical Smiles
CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C
Molecular Weight
653.250
Molecular Weight
653.74
Molecular Formula
C34H39NO12
Molecular Formula
C34H39NO12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.326