NP-MRD: Showing NP-Card for (1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one (NP0241580)

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Record Information

Version

2.0

Created at

2022-09-07 01:42:09 UTC

Updated at

2022-09-07 01:42:09 UTC

NP-MRD ID

NP0241580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one

Description

CHEMBL1951406 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on CHEMBL1951406.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203422D          

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M  END

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M  END


  Mrv1652309072203422D          

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    8.2964    0.1579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0085    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   -1.0756    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 12 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CO)C(=C)C(C)C1(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5[C@H](C)C(=O)C=C[C@@]55C[C@@]45CC[C@]3(C)[C@H]2[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O4/c1-17(15-32)18(2)20(4)31(34)21(5)26-24(35-31)14-28(7)25-9-8-22-19(3)23(33)10-11-29(22)16-30(25,29)13-12-27(26,28)6/h10-11,17,19-22,24-26,32,34H,2,8-9,12-16H2,1,3-7H3/t17-,19-,20?,21-,22-,24-,25-,26-,27+,28-,29+,30-,31?/m0/s1

> <INCHI_KEY>
SAOBYZGYGWWLDV-PYAUHCBKSA-N

> <FORMULA>
C31H46O4

> <MOLECULAR_WEIGHT>
482.705

> <EXACT_MASS>
482.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.544085276302496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,6S,9S,11S,12S,15S,16S,20S)-7-hydroxy-7-[(4R)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0^{1,20}.0^{4,11}.0^{5,9}.0^{15,20}]henicos-18-en-17-one

> <JCHEM_LOGP>
5.029988449666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.590452761054955

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.593397463113808

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6646779332354065

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
138.8552

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,6S,9S,11S,12S,15S,16S,20S)-7-hydroxy-7-[(4R)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0^{1,20}.0^{4,11}.0^{5,9}.0^{15,20}]henicos-18-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.819   0.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.149   1.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.140   2.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.469   3.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.802   3.360   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.700   4.611   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.183   1.949   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.651   2.102   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.322   1.324   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.171   2.348   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.704   0.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.641   2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.022   0.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.492   0.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.580   1.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.049   1.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.430   0.259   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.137   2.910   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.394   2.741   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.755   4.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.286   4.490   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.198   3.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.816   4.660   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.729   3.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.347   4.830   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.878   4.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.790   3.758   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.552   5.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.322   3.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.652   4.384   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.804   5.916   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.487   0.295   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.816   1.072   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.495  -1.245   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.833  -2.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   30                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22   24                                                       
CONECT   24   23   12   22   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    8   30                                                  
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
CONECT   32    2   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₄

Average Mass

482.7050 Da

Monoisotopic Mass

482.33961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](CO)C(=C)C(C)C1(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5[C@H](C)C(=O)C=C[C@@]55C[C@@]45CC[C@]3(C)[C@H]2[C@@H]1C

InChI Identifier

InChI=1S/C31H46O4/c1-17(15-32)18(2)20(4)31(34)21(5)26-24(35-31)14-28(7)25-9-8-22-19(3)23(33)10-11-29(22)16-30(25,29)13-12-27(26,28)6/h10-11,17,19-22,24-26,32,34H,2,8-9,12-16H2,1,3-7H3/t17-,19-,20?,21-,22-,24-,25-,26-,27+,28-,29+,30-,31?/m0/s1

InChI Key

SAOBYZGYGWWLDV-PYAUHCBKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
22-hydroxysteroid
3-oxo-delta-1-steroid
3-oxosteroid
3-oxo-5-alpha-steroid
Hydroxysteroid
Oxosteroid
Delta-1-steroid
Cyclohexenone
Tetrahydrofuran
Hemiacetal
Cyclic ketone
Ketone
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
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

28497341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57393563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one (NP0241580)

MOL for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

3D MOL for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

3D SDF for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

3D-SDF for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

PDB for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

3D PDB for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

SMILES for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

INCHI for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

Structure for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)

3D Structure for NP0241580 ((1s,4r,5r,6s,9s,11s,12s,15s,16s,20s)-7-hydroxy-7-[(4r)-5-hydroxy-4-methyl-3-methylidenepentan-2-yl]-4,6,11,16-tetramethyl-8-oxahexacyclo[10.9.0.0¹,²⁰.0⁴,¹¹.0⁵,⁹.0¹⁵,²⁰]henicos-18-en-17-one)