NP-MRD: Showing NP-Card for (+)-(4->2)-abeo-Kolavelool-3-oic acid (NP0077402)

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Record Information

Version

2.0

Created at

2022-04-28 22:33:49 UTC

Updated at

2022-04-28 22:33:49 UTC

NP-MRD ID

NP0077402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(4->2)-abeo-Kolavelool-3-oic acid

Description

(3AR)-3a,4,5,6,7,7aalpha-Hexahydro-3,3abeta,6beta,7-tetramethyl-7alpha-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. (+)-(4->2)-abeo-Kolavelool-3-oic acid is found in Aristolochia chamissonis and Aristolochia chamissonis Duch.. Based on a literature review very few articles have been published on (3aR)-3a,4,5,6,7,7aalpha-Hexahydro-3,3abeta,6beta,7-tetramethyl-7alpha-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    5.3707    0.3534   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -0.1264    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.7554    0.9581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1521    2.0773    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    1.0488    2.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.0950    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.0981   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.7407   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0466   -0.9017   -2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -2.1135   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8112   -3.0718   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.6501    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -1.7247    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -0.3635   -0.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0369   -0.2825   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    0.7102    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.5925    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.8118    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    3.1087    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    3.2618    1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    4.1759    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.4912   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.0849   -0.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5824    1.4115    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -0.2639   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -1.1809    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    2.7202    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    1.9543   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.5665    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    0.9911    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.8308    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -0.8294    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.8839   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -0.7155   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.7263   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    0.0500   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.2456   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -2.0893    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -2.6660   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -3.9642   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   -3.4490   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -3.3124   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -3.3707    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -2.1371    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.5517    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    0.5234   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -1.2323   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -0.2030   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    1.0079    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.1993    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -0.4512    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    4.9078    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    1.4924   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    2.1680   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    0.1876    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 23  1  0
 23 22  1  0
 22 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 18 16  2  0
 16 17  1  0
 23  8  1  0
  8  9  1  6
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  1
  3  2  1  0
  2  1  2  3
  8 10  1  0
 16 14  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 10 38  1  1
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 23 55  1  1
 22 53  1  0
 22 54  1  0
 21 52  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652304292200332D          

 23 24  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2505    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    3.8336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6243    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    4.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    4.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    3.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  1  0  0  0
 10 14  1  1  0  0  0
  5 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  6  0  0  0
  1 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)[C@H](CC(C(O)=O)=C2C)[C@@]1(C)CC[C@@](C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-7-18(4,23)10-11-19(5)13(2)8-9-20(6)14(3)15(17(21)22)12-16(19)20/h7,13,16,23H,1,8-12H2,2-6H3,(H,21,22)/t13-,16-,18+,19+,20+/m1/s1

> <INCHI_KEY>
SOBYMLTWZSESRW-XKBGQOJESA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.515909563655086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,6R,7S,7aR)-7-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-3,3a,6,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.236971138333332

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.200533260979885

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.925572140397442

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3988869748769233

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.54899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4S,5R,7aR)-4-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-indene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.201   5.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.647   5.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.186   5.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.909   7.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.632   8.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.171   8.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.549   7.879   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.269   6.433   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.090   4.177   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17   22                                             
CONECT    5    4    6   15                                                  
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13   14                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15    5   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16    4   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    4                                                            
CONECT   23    1                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
(3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6b,7-tetramethyl-7a-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylate	Generator
(3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6b,7-tetramethyl-7a-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid	Generator
(3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6beta,7-tetramethyl-7alpha-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylate	Generator
(3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6β,7-tetramethyl-7α-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylate	Generator
(3AR)-3a,4,5,6,7,7aalpha-hexahydro-3,3abeta,6β,7-tetramethyl-7α-[(R)-3-hydroxy-3-methyl-4-pentenyl]-1H-indene-2-carboxylic acid	Generator

Chemical Formula

C₂₀H₃₂O₃

Average Mass

320.4730 Da

Monoisotopic Mass

320.23514 Da

IUPAC Name

(3aR,6R,7S,7aR)-7-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-3,3a,6,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylic acid

Traditional Name

(3aR,4S,5R,7aR)-4-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-indene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)[C@H](CC(C(O)=O)=C2C)[C@@]1(C)CC[C@@](C)(O)C=C

InChI Identifier

InChI=1S/C20H32O3/c1-7-18(4,23)10-11-19(5)13(2)8-9-20(6)14(3)15(17(21)22)12-16(19)20/h7,13,16,23H,1,8-12H2,2-6H3,(H,21,22)/t13-,16-,18+,19+,20+/m1/s1

InChI Key

SOBYMLTWZSESRW-XKBGQOJESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aristolochia chamissonis	LOTUS Database	35616633
Aristolochia chamissonis Duch.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Bicyclic monoterpenoid
Tertiary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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
logP	4.22	ALOGPS
logP	4.24	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.55 m³·mol⁻¹	ChemAxon
Polarizability	37.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

4477296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-(4->2)-abeo-Kolavelool-3-oic acid (NP0077402)

MOL for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

3D MOL for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

3D SDF for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

3D-SDF for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

PDB for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

3D PDB for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

SMILES for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

INCHI for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

Structure for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)

3D Structure for NP0077402 ((+)-(4->2)-abeo-Kolavelool-3-oic acid)