NP-MRD: Showing NP-Card for 7-Drimene-11,12,14-triol (NP0048613)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:15 UTC

Updated at

2022-03-17 20:59:15 UTC

NP-MRD ID

NP0048613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Drimene-11,12,14-triol

Description

7-Drimene-11,12,14-triol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 7-Drimene-11,12,14-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 7-Drimene-11,12,14-triol has been detected, but not quantified in, mushrooms. 7-Drimene-11,12,14-triol is found in Marasmius oreades . This could make 7-drimene-11,12,14-triol a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309232D          

 18 19  0  0  0  0            999 V2000
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CO)CCCC2(C)C(CO)C(CO)=CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3

> <INCHI_KEY>
ZVTXMJUNGOWZRE-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.3651

> <EXACT_MASS>
254.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.263955848831216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5,6-bis(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.8021664576666663

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.601683424146277

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.956765716393267

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2013797320342263

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
72.9501

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,6-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.494   3.222   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    6    7                                                       
CONECT    4    5   11                                                       
CONECT    5    4   13                                                       
CONECT    6    3   14                                                       
CONECT    7    3   15                                                       
CONECT    8   11   16                                                       
CONECT    9   12   17                                                       
CONECT   10   14   18                                                       
CONECT   11    4    8   12                                                  
CONECT   12    9   11   15                                                  
CONECT   13    5   14   15                                                  
CONECT   14    1    6   10   13                                             
CONECT   15    2    7   12   13                                             
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Value	Source
[1R-(1alpha,4Abeta,5alpha,8aalpha)]-1,4,4a,5,6,7,8,8a-octahydro-5,8a-dimethyl-1,2,5-naphthalenetrimethanol	HMDB

Chemical Formula

C₁₅H₂₆O₃

Average Mass

254.3651 Da

Monoisotopic Mass

254.18819 Da

IUPAC Name

[5,6-bis(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol

Traditional Name

[5,6-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]methanol

CAS Registry Number

124869-11-0

SMILES

CC1(CO)CCCC2(C)C(CO)C(CO)=CCC12

InChI Identifier

InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3

InChI Key

ZVTXMJUNGOWZRE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Marasmius oreades	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	1.46	ALOGPS
logP	0.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.95 m³·mol⁻¹	ChemAxon
Polarizability	29.26 Å³	ChemAxon
Number of Rings	2	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

HMDB0036866

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015820

KNApSAcK ID

C00020281

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

14433067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 7-Drimene-11,12,14-triol (NP0048613)

MOL for NP0048613 (7-Drimene-11,12,14-triol)

3D MOL for NP0048613 (7-Drimene-11,12,14-triol)

3D SDF for NP0048613 (7-Drimene-11,12,14-triol)

3D-SDF for NP0048613 (7-Drimene-11,12,14-triol)

PDB for NP0048613 (7-Drimene-11,12,14-triol)

3D PDB for NP0048613 (7-Drimene-11,12,14-triol)

SMILES for NP0048613 (7-Drimene-11,12,14-triol)

INCHI for NP0048613 (7-Drimene-11,12,14-triol)

Structure for NP0048613 (7-Drimene-11,12,14-triol)

3D Structure for NP0048613 (7-Drimene-11,12,14-triol)