NP-MRD: Showing NP-Card for poriferasterol (NP0298478)

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Record Information

Version

2.0

Created at

2022-09-10 09:45:09 UTC

Updated at

2022-09-10 09:45:09 UTC

NP-MRD ID

NP0298478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

poriferasterol

Description

Poriferasterol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, poriferasterol is considered to be a sterol lipid molecule. poriferasterol is found in Achillea santolina, Aglaia lawii, Alysicarpus monilifer, Angelica sinensis, Aphanizomenon flos-aquae, Aureoumbra lagunensis, Axinella aruensis, Calyptocarpus vialis, Glebionis coronaria, Cipangopaludina japonica, Clerodendrum infortunatum, Cliona celata, Corbicula leana, Coriaria intermedia, Dumortiera hirsuta, Erythrina variegata, Eutreptia viridis, Fatsia japonica, Gleichenia japonica, Exallage auricularia, Hydnora johannis, Hydrodictyon reticulatum, Kalanchoe marmorata, Khaya senegalensis, Leptogorgia violetta, Ligularia veitchiana, Ophioplocus japonicus, Pavlova gyrans, Petrosia weinbergi, Ruprechtia tangarana, Chrysotila lamellosa, Salvia fruticosa, Teucrium leucocladum, Ulva fasciata and Vismia laurentii. Poriferasterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09041214232D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 09041214232D          

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    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  1  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  6  0  0  0
 21 19  1  0  0  0  0
 22 10  2  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  6  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  6  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  6  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 23 30  1  6  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 20 33  1  6  0  0  0
 21 34  1  1  0  0  0
 23 35  1  1  0  0  0
 24 36  1  6  0  0  0
 25 37  1  1  0  0  0
 26 38  1  1  0  0  0
 27 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0298478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]([H])(C(\[H])=C(/[H])[C@](C)([H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@](O)([H])CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
HCXVJBMSMIARIN-KEJCWXRGSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.76259079667259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
poriferasterol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   21                                                       
CONECT    8    9   20   31                                                  
CONECT    9    8   21   32                                                  
CONECT   10   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   16   23                                                       
CONECT   15   17   27                                                       
CONECT   16   14   28                                                       
CONECT   17   15   29                                                       
CONECT   18   22   23                                                       
CONECT   19    2    3   21                                                  
CONECT   20    4    8   25   33                                             
CONECT   21    7    9   19   34                                             
CONECT   22   10   18   28                                                  
CONECT   23   14   18   30   35                                             
CONECT   24   11   26   27   36                                             
CONECT   25   12   20   29   37                                             
CONECT   26   13   24   29   38                                             
CONECT   27   15   24   28   39                                             
CONECT   28    5   16   22   27                                             
CONECT   29    6   17   25   26                                             
CONECT   30   23                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(3beta,22E,24R)-Stigmasta-5,22-dien-3-ol	Kegg
(3b,22E,24R)-Stigmasta-5,22-dien-3-ol	Generator
(3Β,22E,24R)-stigmasta-5,22-dien-3-ol	Generator
Stigmasterol	MeSH

Chemical Formula

C₂₉H₄₈O

Average Mass

412.6908 Da

Monoisotopic Mass

412.37052 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

poriferasterol

CAS Registry Number

Not Available

SMILES

CC[C@@]([H])(C(\[H])=C(/[H])[C@](C)([H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@](O)([H])CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C

InChI Identifier

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

HCXVJBMSMIARIN-KEJCWXRGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Achillea santolina	LOTUS Database	35616633
Aglaia lawii	LOTUS Database	35616633
Alysicarpus monilifer	LOTUS Database	35616633
Angelica sinensis	LOTUS Database	35616633
Aphanizomenon flos-aquae	LOTUS Database	35616633
Aureoumbra lagunensis	LOTUS Database	35616633
Axinella aruensis	LOTUS Database	35616633
Calyptocarpus vialis	LOTUS Database	35616633
Chrysanthemum coronarium	LOTUS Database	35616633
Cipangopaludina japonica	LOTUS Database	35616633
Clerodendrum infortunatum	LOTUS Database	35616633
Cliona celata	LOTUS Database	35616633
Corbicula leana	LOTUS Database	35616633
Coriaria intermedia	LOTUS Database	35616633
Dumortiera hirsuta	LOTUS Database	35616633
Erythrina variegata	LOTUS Database	35616633
Eutreptia viridis	LOTUS Database	35616633
Fatsia japonica	LOTUS Database	35616633
Gleichenia japonica	LOTUS Database	35616633
Hedyotis auricularia	LOTUS Database	35616633
Hydnora johannis	LOTUS Database	35616633
Hydrodictyon reticulatum	LOTUS Database	35616633
Kalanchoe marmorata	LOTUS Database	35616633
Khaya senegalensis	LOTUS Database	35616633
Leptogorgia violetta	LOTUS Database	35616633
Ligularia veitchiana	LOTUS Database	35616633
Ophioplocus japonicus	LOTUS Database	35616633
Pavlova gyrans	LOTUS Database	35616633
Petrosia weinbergi	LOTUS Database	35616633
Ruprechtia tangarana	LOTUS Database	35616633
Ruttnera lamellosa	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Teucrium leucocladum	LOTUS Database	35616633
Ulva fasciata	LOTUS Database	35616633
Vismia laurentii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid (CHEBI:8334 )
stigmastane (C08836 )
Stigmasterols and C24-ethyl derivatives (C08836 )
Poriferastane and derivatives (C08836 )
Stigmasterols and C24-ethyl derivatives (LMST01040130 )

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	6.95	ALOGPS
logP	7.48	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.88 m³·mol⁻¹	ChemAxon
Polarizability	53.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00003668 C00023773

Chemspider ID

Not Available

KEGG Compound ID

C08836

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for poriferasterol (NP0298478)

MOL for NP0298478 (poriferasterol)

3D MOL for NP0298478 (poriferasterol)

3D SDF for NP0298478 (poriferasterol)

3D-SDF for NP0298478 (poriferasterol)

PDB for NP0298478 (poriferasterol)

3D PDB for NP0298478 (poriferasterol)

SMILES for NP0298478 (poriferasterol)

INCHI for NP0298478 (poriferasterol)

Structure for NP0298478 (poriferasterol)

3D Structure for NP0298478 (poriferasterol)