NP-MRD: Showing NP-Card for (1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0262733)

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Record Information

Version

2.0

Created at

2022-09-08 05:41:05 UTC

Updated at

2022-09-08 05:41:05 UTC

NP-MRD ID

NP0262733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Description

Ursolic acid acetate, also known as ursolate acetate or O-acetylursolic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid is found in Actinidia polygama, Alchornea laxiflora, Anaphalis margaritacea, Chaenomeles speciosa, Clinopodium acinos, Cornus kousa, Coussarea paniculata, Cussonia bancoensis, Cynomorium songaricum, Desfontainia spinosa, Diospyros cauliflora, Diospyros kaki, Diospyros lotus, Diospyros maritima, Enkianthus cernuus, Euphorbia paralias, Ficus microcarpa, Garcinia lateriflora, Gonocaryum calleryanum, Hyptis brevipes, Ilex affinis, Ilex paraguariensis, Incarvillea arguta, Isatis tinctoria, Ixora coccinea, Lavandula canariensis, Leptopetalum biflorum, Leucoblepharis subsessilis, Ligustrum obtusifolium, Liriope muscari, Ludwigia octovalvis, Medinilla fengii, Melaleuca ericifolia, Melaleuca leucadendra, Microtropis japonica, Monochaetum vulcanicum, Morella rubra, Morus australis, Myrianthus arboreus, Nerium oleander, Pieris japonica, Plantago major, Plumeria obtusa, Prostanthera melissifolia, Prunella vulgaris, Salvia breviflora, Salvia chionopeplica, Salvia dianthera, Sanguisorba alpina, Scaevola floribunda, Sideritis kuegleriana, Syncarpia glomulifera, Syzygium formosanum, Ternstroemia gymnanthera, Tripterygium hypoglaucum, Vatica affinis and Verbena officinalis. (1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid was first documented in 2014 (PMID: 25775798). Ursolic acid acetate is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 32003062) (PMID: 31835879) (PMID: 29130365) (PMID: 28606081).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272006282D          

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  3  4  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309272006282D          

 39 43  0  0  0  0            999 V2000
10000.694010000.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4076 9998.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.546410000.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.260110000.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.405610002.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.832810003.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119210000.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.270010000.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1287 9998.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4143 9998.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6998 9998.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4143 9999.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9824 9998.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.120010000.9624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.405510000.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4055 9999.7248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1200 9999.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8345 9999.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.834510000.5499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.694710000.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.980210000.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5561 9999.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8416 9999.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2706 9999.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9819 9999.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9819 9998.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6964 9998.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6964 9999.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.832110002.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.117610001.7961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.546610000.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.546610001.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2693 9997.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8419 9998.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2703 9998.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0400 9997.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0823 9997.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5560 9998.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 31  6  1  1  0  0  0
 30  7  1  6  0  0  0
 21 16  2  0  0  0  0
 31 15  1  0  0  0  0
 20 32  1  0  0  0  0
 17  2  1  6  0  0  0
 20  3  1  1  0  0  0
 15  8  1  1  0  0  0
 22 26  1  0  0  0  0
 26 14  1  6  0  0  0
 29  1  1  1  0  0  0
 29 17  1  0  0  0  0
 26 25  1  0  0  0  0
 25  9  1  1  0  0  0
 36 34  1  6  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 36  1  0  0  0  0
 24 35  1  0  0  0  0
 36 25  1  0  0  0  0
 35 10  1  1  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

> <INCHI_KEY>
PHFUCJXOLZAQNH-OTMOLZNZSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.41243405290297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
7.022930819999999

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421943419

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778164407531

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
142.8495

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.9628666.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.2948664.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8673.2878666.927   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8674.6198667.697   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8673.2878665.386   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8669.2908670.792   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.9558672.340   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0    8670.6238666.934   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8665.3048666.907   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8661.3078663.048   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8659.9738663.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8658.6408663.048   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8659.9738665.356   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0    8666.6348664.603   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0    8670.6248668.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.2908667.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.2908666.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.6248665.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.9588666.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.9588667.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8667.9638668.460   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.6308667.690   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8663.9718666.132   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8662.6388665.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8665.3058665.362   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.6338666.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8666.6338663.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8667.9678663.824   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8667.9678665.365   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8671.9538670.789   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8670.6208670.019   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8673.2878668.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8673.2878670.019   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0    8665.3038662.492   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0    8662.6388663.822   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8665.3058663.822   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8663.0088661.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8664.9548661.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8663.9718663.053   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2   17                                                            
CONECT    3    4    5   20                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   31                                                            
CONECT    7   30                                                            
CONECT    8   15                                                            
CONECT    9   25                                                            
CONECT   10   11   35                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   26                                                            
CONECT   15   16   20   31    8                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18    2   29                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   32    3                                             
CONECT   21   22   16                                                       
CONECT   22   21   26                                                       
CONECT   23   24   25                                                       
CONECT   24   23   35                                                       
CONECT   25   23   26    9   36                                             
CONECT   26   29   22   14   25                                             
CONECT   27   28   36                                                       
CONECT   28   27   29                                                       
CONECT   29   26   28    1   17                                             
CONECT   30   31   33    7                                                  
CONECT   31   30    6   15                                                  
CONECT   32   33   20                                                       
CONECT   33   30   32                                                       
CONECT   34   36                                                            
CONECT   35   39   24   10                                                  
CONECT   36   34   39   25   27                                             
CONECT   37   39                                                            
CONECT   38   39                                                            
CONECT   39   37   38   35   36                                             
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
Ursolate acetate	Generator
Ursolic acid acetic acid	Generator
3 beta-O-Acetylursolic acid	MeSH
O-Acetylursolic acid	MeSH
(3beta)-3-(Acetyloxy)urs-12-en-28-oic acid	PhytoBank
(3β)-3-(Acetyloxy)urs-12-en-28-oic acid	PhytoBank
3-O-Acetylursolic acid	PhytoBank
Acetylursolic acid	PhytoBank
Ursolic acetate	PhytoBank
Ursolic acid 3-O-acetate	PhytoBank
Ursolic acid 3-acetate	PhytoBank
Ursolic acid acetate	PhytoBank
3-Acetyl ursolic acid	PhytoBank
3-Acetylursolic acid	PhytoBank

Chemical Formula

C₃₂H₅₀O₄

Average Mass

498.7480 Da

Monoisotopic Mass

498.37091 Da

IUPAC Name

(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

InChI Key

PHFUCJXOLZAQNH-OTMOLZNZSA-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
Actinidia polygama	LOTUS Database	35616633
Alchornea laxiflora	LOTUS Database	35616633
Anaphalis margaritacea	LOTUS Database	35616633
Chaenomeles speciosa	LOTUS Database	35616633
Clinopodium acinos	LOTUS Database	35616633
Cornus kousa	LOTUS Database	35616633
Coussarea paniculata	LOTUS Database	35616633
Cussonia bancoensis	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Desfontainia spinosa	LOTUS Database	35616633
Diospyros cauliflora	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Diospyros lotus	LOTUS Database	35616633
Diospyros maritima	LOTUS Database	35616633
Enkianthus cernuus	LOTUS Database	35616633
Euphorbia paralias	LOTUS Database	35616633
Ficus microcarpa	LOTUS Database	35616633
Garcinia lateriflora	LOTUS Database	35616633
Gonocaryum calleryanum	LOTUS Database	35616633
Hyptis brevipes	LOTUS Database	35616633
Ilex affinis	LOTUS Database	35616633
Ilex paraguariensis	LOTUS Database	35616633
Incarvillea arguta	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Lavandula canariensis	LOTUS Database	35616633
Leptopetalum biflorum	LOTUS Database	35616633
Leucoblepharis subsessilis	LOTUS Database	35616633
Ligustrum obtusifolium	LOTUS Database	35616633
Liriope muscari	LOTUS Database	35616633
Ludwigia octovalvis	LOTUS Database	35616633
Medinilla fengii	LOTUS Database	35616633
Melaleuca ericifolia	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Microtropis japonica	LOTUS Database	35616633
Monochaetum vulcanicum	LOTUS Database	35616633
Morella rubra	LOTUS Database	35616633
Morus australis	LOTUS Database	35616633
Myrianthus arboreus	LOTUS Database	35616633
Nerium oleander	LOTUS Database	35616633
Pieris japonica	LOTUS Database	35616633
Plantago major	LOTUS Database	35616633
Plumeria obtusa	LOTUS Database	35616633
Prostanthera melissifolia	LOTUS Database	35616633
Prunella vulgaris	LOTUS Database	35616633
Salvia breviflora	LOTUS Database	35616633
Salvia chionopeplica	LOTUS Database	35616633
Salvia dianthera	LOTUS Database	35616633
Sanguisorba alpina	LOTUS Database	35616633
Scaevola floribunda	LOTUS Database	35616633
Sideritis kuegleriana	LOTUS Database	35616633
Syncarpia glomulifera	LOTUS Database	35616633
Syzygium formosanum	LOTUS Database	35616633
Ternstroemia gymnanthera	LOTUS Database	35616633
Tripterygium hypoglaucum	LOTUS Database	35616633
Vatica affinis	LOTUS Database	35616633
Verbena officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.84	ALOGPS
logP	7.02	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.85 m³·mol⁻¹	ChemAxon
Polarizability	59.41 Å³	ChemAxon
Number of Rings	5	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

4976966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6475119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ali A, Ahmed Zaki M, Parveen A, Ali Z, Khan IA: Bioassay guided isolation of mosquito biting deterrent compounds from Strumpfia maritima. Pest Manag Sci. 2020 Jul;76(7):2342-2346. doi: 10.1002/ps.5769. Epub 2020 Feb 26. [PubMed:32003062 ]
Opoku F, Govender PP, Pooe OJ, Simelane MBC: Evaluating Iso-Mukaadial Acetate and Ursolic Acid Acetate as Plasmodium falciparum Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase Inhibitors. Biomolecules. 2019 Dec 11;9(12). pii: biom9120861. doi: 10.3390/biom9120861. [PubMed:31835879 ]
de Azevedo MML, Cascaes MM, Guilhon GMSP, Andrade EHA, Zoghbi MDGB, da Silva JKR, Santos LS, da Silva SHM: Lupane triterpenoids, antioxidant potential and antimicrobial activity of Myrciaria floribunda (H. West ex Willd.) O. Berg. Nat Prod Res. 2019 Feb;33(4):506-515. doi: 10.1080/14786419.2017.1402311. Epub 2017 Nov 13. [PubMed:29130365 ]
Fadipe VO, Mongalo NI, Opoku AR, Dikhoba PM, Makhafola TJ: Isolation of anti-mycobacterial compounds from Curtisia dentata (Burm.f.) C.A.Sm (Curtisiaceae). BMC Complement Altern Med. 2017 Jun 12;17(1):306. doi: 10.1186/s12906-017-1818-9. [PubMed:28606081 ]
Ding YX, Wang TY, Zhang YW, Huang YM, Ma L, Li DD, Dou DQ, Li Q: [Triterpenes constituents from male flowers of Eucommia ulmoides]. Zhongguo Zhong Yao Za Zhi. 2014 Nov;39(21):4225-9. [PubMed:25775798 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0262733)

MOL for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0262733 ((1s,2r,4as,6as,6br,8ar,10s,12ar,12br,14bs)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)