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Showing NP-Card for Stenocereol (NP0337671)

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Record Information
Version2.0
Created at2024-09-11 11:52:06 UTC
Updated at2024-09-11 11:52:06 UTC
NP-MRD IDNP0337671
Secondary Accession NumbersNone
Natural Product Identification
Common NameStenocereol
Description Stenocereol was first documented in 2021 (PMID: 33708182). Based on a literature review very few articles have been published on Stenocereol (PMID: 39259407).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337671 (Stenocereol)


  Mrv2104 05262314242D          

 30 33  0  0  0  0            999 V2000
   -3.4182   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0544   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
Download

3D MOL for NP0337671 (Stenocereol)

Download
3D SDF for NP0337671 (Stenocereol)

  Mrv2104 05262314242D          

 30 33  0  0  0  0            999 V2000
   -3.4182   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  2  0  0  0  0
 19  3  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
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 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
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 23 22  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3

> <INCHI_IDENTIFIER>
InChI=1/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3

> <INCHI_KEY>
BHMYRYNHHQYGTN-UHFFFAOYNA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.674

> <EXACT_MASS>
414.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.803005058892275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a,9a,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-5,7-diol

> <JCHEM_LOGP>
5.654934047666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.398141445059002

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.702444174099112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6914773061434696

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.26749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3a,9a,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-5,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337671 (Stenocereol)
Download
PDB for NP0337671 (Stenocereol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.381  -5.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.910  -4.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.230  -5.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.534  -6.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.098  -1.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.749  -6.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.275  -6.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.804  -5.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.262  -4.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.239  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.714  -5.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.746  -5.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.513  -2.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199  -5.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.793  -2.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.768  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.855  -5.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.279  -5.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.786  -3.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.667  -4.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.238  -4.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.245  -2.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.277  -2.435   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.284  -1.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.754  -3.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.206  -4.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.729  -3.249   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.302  -3.071   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.807   0.190   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8    9                                                       
CONECT    8    7   18                                                       
CONECT    9    7   19                                                       
CONECT   10   13   20                                                       
CONECT   11   14   21                                                       
CONECT   12   15   22                                                       
CONECT   13   10   26                                                       
CONECT   14   11   28                                                       
CONECT   15   12   27                                                       
CONECT   16   20   24                                                       
CONECT   17   23   25                                                       
CONECT   18    1    2    8                                                  
CONECT   19    3    9   21                                                  
CONECT   20   10   16   29                                                  
CONECT   21   11   19   27                                                  
CONECT   22   12   23   26                                                  
CONECT   23   17   22   28                                                  
CONECT   24   16   25   26                                                  
CONECT   25   17   24   30                                                  
CONECT   26    4   13   22   24                                             
CONECT   27    5   15   21   28                                             
CONECT   28    6   14   23   27                                             
CONECT   29   20                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

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3D PDB for NP0337671 (Stenocereol)
Download
SMILES for NP0337671 (Stenocereol)
CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3
Download
INCHI for NP0337671 (Stenocereol)
InChI=1/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H46O2
Average Mass414.6740 Da
Monoisotopic Mass414.34978 Da
IUPAC Name3a,9a,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-5,7-diol
Traditional Name3a,9a,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-5,7-diol
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3
InChI Identifier
InChI=1/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3
InChI KeyBHMYRYNHHQYGTN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.65ChemAxon
pKa (Strongest Acidic)14.7ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity127.27 m³·mol⁻¹ChemAxon
Polarizability51.8 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Su Y, Li X, Li D, Sun J: Fecal Microbiota Transplantation Shows Marked Shifts in the Multi-Omic Profiles of Porcine Post-weaning Diarrhea. Front Microbiol. 2021 Feb 23;12:619460. doi: 10.3389/fmicb.2021.619460. eCollection 2021. [PubMed:33708182  ] 
  2. Ibrahim MJ, Nangia A, Das S, Verma T, Rajeswari VD, Venkatraman G, Gnanasambandan R: Exploring Holy Basil's Bioactive Compounds for T2DM Treatment: Docking and Molecular Dynamics Simulations with Human Omentin-1. Cell Biochem Biophys. 2024 Sep 11. doi: 10.1007/s12013-024-01511-6. [PubMed:39259407  ]