NP-MRD: Showing NP-Card for 3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid (NP0336465)

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Record Information

Version

2.0

Created at

2024-09-11 06:22:44 UTC

Updated at

2024-09-11 06:22:44 UTC

NP-MRD ID

NP0336465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308542D          

 34 38  0  0  0  0            999 V2000
    4.0882   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6198   -3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895   -2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3376   -3.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5185   -2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 19  7  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22  8  2  0  0  0  0
 23 10  1  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 27  3  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END


  Mrv2104 05262308542D          

 34 38  0  0  0  0            999 V2000
    4.0882   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6198   -3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895   -2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3376   -3.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5185   -2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 19  7  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22  8  2  0  0  0  0
 23 10  1  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 27  3  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC(C)(CC1C1=CC=C3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34)

> <INCHI_KEY>
DHANXHHFIWKYCW-UHFFFAOYNA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.808509776677184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylic acid

> <JCHEM_LOGP>
4.9084827953333345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485031523480725

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.587450039370449

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785676793017548

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
136.2492

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       7.631  -0.797   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.955   4.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.634  -0.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.977  -5.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.633  -3.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.910  -1.216   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.966   0.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.300  -0.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.300  -4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.301  -2.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.967  -1.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.966  -3.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.631   0.742   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.631   2.283   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.965  -1.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.299  -2.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.299   2.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.957  -5.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.632  -0.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.299   0.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.633  -3.878   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.300  -1.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.301  -3.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.975   4.232   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.965  -0.028   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.965   3.053   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.633  -2.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.967  -4.648   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.632  -1.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.966  -2.338   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.430  -7.274   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      19.635  -4.647   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.458   3.965   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.502   5.679   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8   19                                                       
CONECT    8    7   22                                                       
CONECT    9   12   21                                                       
CONECT   10   11   23                                                       
CONECT   11   10   27                                                       
CONECT   12    9   30                                                       
CONECT   13   14   25                                                       
CONECT   14   13   26                                                       
CONECT   15   16   25                                                       
CONECT   16   15   29                                                       
CONECT   17   20   26                                                       
CONECT   18   28   31                                                       
CONECT   19    7   20   29                                                  
CONECT   20   17   19   25                                                  
CONECT   21    9   27   28                                                  
CONECT   22    8   27   30                                                  
CONECT   23   10   28   32                                                  
CONECT   24   26   33   34                                                  
CONECT   25    1   13   15   20                                             
CONECT   26    2   14   17   24                                             
CONECT   27    3   11   21   22                                             
CONECT   28    4   18   21   23                                             
CONECT   29    5   16   19   30                                             
CONECT   30    6   12   22   29                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylic acid

Traditional Name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC(C)(CC1C1=CC=C3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

InChI Identifier

InChI=1/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34)

InChI Key

DHANXHHFIWKYCW-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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	4.91	ChemAxon
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.25 m³·mol⁻¹	ChemAxon
Polarizability	55.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid (NP0336465)

MOL for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

3D MOL for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

3D SDF for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

3D-SDF for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

PDB for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

3D PDB for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

SMILES for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

INCHI for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

Structure for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)

3D Structure for NP0336465 (3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid)