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Showing NP-Card for Dolichocarpol H (NP0333625)

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Record Information
Version2.0
Created at2024-07-31 18:21:05 UTC
Updated at2026-02-04 06:08:13 UTC
NP-MRD IDNP0333625
Natural Product DOIhttps://doi.org/10.57994/3104
Secondary Accession NumbersNone
Natural Product Identification
Common NameDolichocarpol H
DescriptionDolichocarpol H belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Dolichocarpol H was first documented in 2025 (PMID: 39826808). Based on a literature review very few articles have been published on Dolichocarpol H.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333625 (Dolichocarpol H)


  Mrv2104 04142320542D          

 18 18  0  0  1  0            999 V2000
    1.8037    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.0735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4708    1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
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3D MOL for NP0333625 (Dolichocarpol H)

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3D SDF for NP0333625 (Dolichocarpol H)

  Mrv2104 04142320542D          

 18 18  0  0  1  0            999 V2000
    1.8037    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.0735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4708    1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC\1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-12-5-4-6-13(11-16)9-10-15(2,3)14(17)8-7-12/h5,9,11,14,17H,4,6-8,10H2,1-3H3/b12-5+,13-9-/t14-/m0/s1

> <INCHI_KEY>
ZUCYSLHXXAOVJN-VKPDSMIISA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.086175624590613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,5S,8E)-5-hydroxy-4,4,8-trimethylcycloundeca-1,8-diene-1-carbaldehyde

> <JCHEM_LOGP>
3.0424660410000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.836709864863458

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6831314983357831

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,5S,8E)-5-hydroxy-4,4,8-trimethylcycloundeca-1,8-diene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333625 (Dolichocarpol H)
Download
PDB for NP0333625 (Dolichocarpol H)
HEADER    PROTEIN                                 14-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-APR-23         0                                  
HETATM    1  C   UNK     0       3.367   3.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.879   1.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.148   2.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.278   2.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.323   1.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.569  -0.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.050  -0.003   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       3.476  -1.483   0.000  0.00  0.00           H+0
HETATM    9  O   UNK     0       2.093   1.203   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.868  -1.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.736  -2.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.266  -2.503   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.927  -1.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.229   0.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.457  -0.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.118   0.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.250   2.004   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.879   3.498   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   17                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0333625 (Dolichocarpol H)
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SMILES for NP0333625 (Dolichocarpol H)
[H]C(=O)C1=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC\1
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INCHI for NP0333625 (Dolichocarpol H)
InChI=1S/C15H24O2/c1-12-5-4-6-13(11-16)9-10-15(2,3)14(17)8-7-12/h5,9,11,14,17H,4,6-8,10H2,1-3H3/b12-5+,13-9-/t14-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC Name(1Z,5S,8E)-5-hydroxy-4,4,8-trimethylcycloundeca-1,8-diene-1-carbaldehyde
Traditional Name(1Z,5S,8E)-5-hydroxy-4,4,8-trimethylcycloundeca-1,8-diene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
[H]C(=O)C1=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC\1
InChI Identifier
InChI=1S/C15H24O2/c1-12-5-4-6-13(11-16)9-10-15(2,3)14(17)8-7-12/h5,9,11,14,17H,4,6-8,10H2,1-3H3/b12-5+,13-9-/t14-/m0/s1
InChI KeyZUCYSLHXXAOVJN-VKPDSMIISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anaxagorea Anaxagorea dolichocarpa
      Not Available
Anaxagorea dolichocarpa
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
    • 

  • Humulane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.04ChemAxon
pKa (Strongest Acidic)19.84ChemAxon
pKa (Strongest Basic)-0.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.74 m³·mol⁻¹ChemAxon
Polarizability27.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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. DOI: 10.1016/j.phytochem.2025.114406