NP-MRD: Showing NP-Card for 2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol (NP0285321)

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Record Information

Version

2.0

Created at

2022-09-09 13:27:03 UTC

Updated at

2022-09-09 13:27:03 UTC

NP-MRD ID

NP0285321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol

Description

2,5-Dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-decahydronaphthalen-2-ol belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton. 2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol is found in Acanthella cavernosa. Based on a literature review very few articles have been published on 2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-decahydronaphthalen-2-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092215272D          

 28 30  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   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
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -5.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 28  1  0  0  0  0
 18 28  1  0  0  0  0
M  END


  Mrv1652309092215272D          

 28 30  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   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
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -5.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 28  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(N=C)C1CCC(C)(O1)C1CCC(C)(N=C)C2CCC(C)(O)C(N=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H39N3O2/c1-20(2,25-7)17-11-14-23(5,28-17)16-9-12-21(3,26-8)15-10-13-22(4,27)19(24-6)18(15)16/h15-19,27H,6-14H2,1-5H3

> <INCHI_KEY>
WYVCWZIECDNJPV-UHFFFAOYSA-N

> <FORMULA>
C23H39N3O2

> <MOLECULAR_WEIGHT>
389.584

> <EXACT_MASS>
389.304227508

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55086760487818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-decahydronaphthalen-2-ol

> <JCHEM_LOGP>
1.783778132

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.1793743792289

> <JCHEM_PKA_STRONGEST_BASIC>
7.802390443058186

> <JCHEM_POLAR_SURFACE_AREA>
66.54

> <JCHEM_REFRACTIVITY>
110.94479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.873  -2.364   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.150  -3.616   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.657   1.180   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.136  -4.459   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.199  -4.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.825  -5.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.681  -6.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.842  -8.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.310  -8.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.373  -8.267   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.003  -9.959   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.410 -10.586   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.347  -6.126   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    4   18                                                  
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₉N₃O₂

Average Mass

389.5840 Da

Monoisotopic Mass

389.30423 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(N=C)C1CCC(C)(O1)C1CCC(C)(N=C)C2CCC(C)(O)C(N=C)C12

InChI Identifier

InChI=1S/C23H39N3O2/c1-20(2,25-7)17-11-14-23(5,28-17)16-9-12-21(3,26-8)15-10-13-22(4,27)19(24-6)18(15)16/h15-19,27H,6-14H2,1-5H3

InChI Key

WYVCWZIECDNJPV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthella cavernosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Biflorane and serrulatane diterpenoids

Alternative Parents

Substituents

Biflorane diterpenoid
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Dialkyl ether
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Imine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

162876894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol (NP0285321)

MOL for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

3D MOL for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

3D SDF for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

3D-SDF for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

PDB for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

3D PDB for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

SMILES for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

INCHI for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

Structure for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)

3D Structure for NP0285321 (2,5-dimethyl-8-{2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl}-1,5-bis(methylideneamino)-octahydronaphthalen-2-ol)