NP-MRD: Showing NP-Card for 4,15-Diacetoxyscirpen-3-ol (NP0333965)

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Record Information

Version

2.0

Created at

2024-09-09 21:27:44 UTC

Updated at

2024-09-09 21:27:45 UTC

NP-MRD ID

NP0333965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,15-Diacetoxyscirpen-3-ol

Description

Constituent of Fusarium subspecies Mycotoxin

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300002D          

 26 29  0  0  0  0            999 V2000
    4.6987   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    2.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 11 20  2  0  0  0  0
 11 23  1  0  0  0  0
 12 21  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 24  1  0  0  0  0
M  END


  Mrv2104 05252300002D          

 26 29  0  0  0  0            999 V2000
    4.6987   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    2.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 11 20  2  0  0  0  0
 11 23  1  0  0  0  0
 12 21  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
AUGQEEXBDZWUJY-UHFFFAOYNA-N

> <FORMULA>
C19H26O7

> <MOLECULAR_WEIGHT>
366.41

> <EXACT_MASS>
366.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.36734575688074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl]methyl acetate

> <JCHEM_LOGP>
0.3769996053333339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072307128184756

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6419728621319885

> <JCHEM_POLAR_SURFACE_AREA>
94.59000000000002

> <JCHEM_REFRACTIVITY>
89.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₇

Average Mass

366.4100 Da

Monoisotopic Mass

366.16785 Da

IUPAC Name

[11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl]methyl acetate

Traditional Name

11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

InChI Identifier

InChI=1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3

InChI Key

AUGQEEXBDZWUJY-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.38	ChemAxon
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.1 m³·mol⁻¹	ChemAxon
Polarizability	37.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4,15-Diacetoxyscirpen-3-ol (NP0333965)

MOL for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

3D MOL for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

3D SDF for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

3D-SDF for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

PDB for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

3D PDB for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

SMILES for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

INCHI for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

Structure for NP0333965 (4,15-Diacetoxyscirpen-3-ol)

3D Structure for NP0333965 (4,15-Diacetoxyscirpen-3-ol)