NP-MRD: Showing NP-Card for methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (NP0207075)

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Record Information

Version

2.0

Created at

2022-09-05 03:32:17 UTC

Updated at

2022-09-05 03:32:18 UTC

NP-MRD ID

NP0207075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Description

ZINC9033901 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is found in Syzygium samarangense. Based on a literature review very few articles have been published on ZINC9033901.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.4863   -2.6375   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -2.3832   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -3.3667   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.3719    0.8823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2947   -0.5359    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    0.3682   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    0.7341   -0.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6197    2.1132    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    2.3279    1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    3.1459   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    4.4385    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.7647   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    1.0257   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -0.0053   -0.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8541   -1.2104   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.2828    0.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9164   -1.1916    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -0.5776    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.4549    0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6606   -0.3293    0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0839    0.5235    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.7400    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.8271    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.7788    0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6193   -1.4299   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    0.0685   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506   -0.3750   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    1.5019   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -0.0062   -0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6675    1.2172   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.7063   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5646   -0.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4852    1.9456    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.2557    0.7397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4044   -2.1169   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -3.4646   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -3.3463   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -3.2286    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -4.3740   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -1.8250    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    0.0548    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -1.1315    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    1.2570    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -0.0339   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    4.4543    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    4.9915   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204    4.9453    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.6903   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.0511   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.9461   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.0573   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -2.1525   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.1167   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -1.3743   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    0.7252    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -2.2402    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.0463    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    0.4434    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.1138    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.4457    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.5125    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    0.0443    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.6340    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -2.3582    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -2.1651    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -1.8753    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -2.8621    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -0.1300    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -0.7106   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   -0.0276   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.1661   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -1.4712   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    2.2559   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    1.6984    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.6714   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -0.8615   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.6001   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    1.9558   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.4217   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -0.1975   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.1046    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    2.7559   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    2.3592    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.2891    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 34  1  0
 34 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 14  1  0
 14 15  1  6
 14 13  1  0
 13 12  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 34  7  1  0
 14 16  1  0
 12  7  1  0
 32 19  1  0
 29 20  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  1
 34 84  1  1
 16 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₃

Average Mass

470.7380 Da

Monoisotopic Mass

470.37600 Da

IUPAC Name

methyl (1R,2R,5S,8R,9S,10R,13R,14R,17R,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate

Traditional Name

methyl (1R,2R,5S,8R,9S,10R,13R,14R,17R,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24+,25-,28-,29+,30+,31-/m0/s1

InChI Key

XNZIMRUZBOZIBC-SGESODIWSA-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
Syzygium samarangense	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
18-oxosteroid
Oxosteroid
Steroid
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Organic oxide
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

Not Available

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

40911098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (NP0207075)

MOL for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D MOL for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D SDF for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D-SDF for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

PDB for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D PDB for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

SMILES for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

INCHI for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

Structure for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)

3D Structure for NP0207075 (methyl (1r,3as,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate)