NP-MRD: Showing NP-Card for Suberitandiol (NP0341898)

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Record Information

Version

2.0

Created at

2024-10-18 15:48:18 UTC

Updated at

2024-10-20 00:03:08 UTC

NP-MRD ID

NP0341898

Natural Product DOI

https://doi.org/10.57994/3386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Suberitandiol

Description

Based on a literature review very few articles have been published on Suberitandiol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152315592D          

 33 36  0  0  1  0            999 V2000
   -0.4951    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 12  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
M  END


  Mrv2104 01152315592D          

 33 36  0  0  1  0            999 V2000
   -0.4951    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 12  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@](O)(C[C@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C1=CC=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O4/c1-17-8-9-19(14-20(17)29)27(30)13-10-22-25(5,16-27)15-21(31-18(2)28)23-24(3,4)11-7-12-26(22,23)6/h8-9,14,21-23,29-30H,7,10-13,15-16H2,1-6H3/t21-,22+,23+,25+,26-,27-/m1/s1

> <INCHI_KEY>
YCIOXGVLCWADHW-CZCMBQLESA-N

> <FORMULA>
C27H40O4

> <MOLECULAR_WEIGHT>
428.613

> <EXACT_MASS>
428.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35890032563623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-9-yl acetate

> <JCHEM_LOGP>
5.457211671333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.182666035202406

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.706599633443894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2140261288739365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
122.51169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)-4b,8,8,10a-tetramethyl-decahydrophenanthren-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0      -0.924   2.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.256   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.703   1.956   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.970   3.473   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.882   0.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.012  -0.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.168  -1.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.615  -0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.615  -2.530   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.185   2.461   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.725   2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.495   3.795   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.495   1.127   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       9.955  -1.540   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.457   1.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.172   0.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    8                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   10   11   33                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   30                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   12   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    9                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₄

Average Mass

428.6130 Da

Monoisotopic Mass

428.29266 Da

IUPAC Name

(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-9-yl acetate

Traditional Name

(2R,4aS,4bR,8aS,9R,10aS)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)-4b,8,8,10a-tetramethyl-decahydrophenanthren-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@](O)(C[C@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C1=CC=C(C)C(O)=C1

InChI Identifier

InChI=1S/C27H40O4/c1-17-8-9-19(14-20(17)29)27(30)13-10-22-25(5,16-27)15-21(31-18(2)28)23-24(3,4)11-7-12-26(22,23)6/h8-9,14,21-23,29-30H,7,10-13,15-16H2,1-6H3/t21-,22+,23+,25+,26-,27-/m1/s1

InChI Key

YCIOXGVLCWADHW-CZCMBQLESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.46	ChemAxon
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.51 m³·mol⁻¹	ChemAxon
Polarizability	50.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

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Showing NP-Card for Suberitandiol (NP0341898)

MOL for NP0341898 (Suberitandiol)

3D MOL for NP0341898 (Suberitandiol)

3D SDF for NP0341898 (Suberitandiol)

3D-SDF for NP0341898 (Suberitandiol)

PDB for NP0341898 (Suberitandiol)

3D PDB for NP0341898 (Suberitandiol)

SMILES for NP0341898 (Suberitandiol)

INCHI for NP0341898 (Suberitandiol)

Structure for NP0341898 (Suberitandiol)

3D Structure for NP0341898 (Suberitandiol)