NP-MRD: Showing NP-Card for 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0190440)

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Record Information

Version

2.0

Created at

2022-09-04 07:06:39 UTC

Updated at

2022-09-04 07:06:40 UTC

NP-MRD ID

NP0190440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one

Description

Crustecdysone belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group. 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one is found in Agelas dispar, Ajuga reptans, Blandfordia punicea, Blitum bonus-henricus, Brainea insignis, Chenopodium quinoa, Cistanche tubulosa, Digitalis purpurea, Diploclisia glaucescens, Froelichia floridana, Helleborus purpurascens, Helleborus torquatus, Iotrochota birotulata, Tristagma uniflorum, Klasea erucifolia, Lepidothamnus intermedius, Limnanthes douglasii, Silene banksia, Lygodium japonicum, Manduca sexta, Nierembergia hippomanica, Panax japonicus, Paris polyphylla, Penstemon venustus, Pfaffia iresinoides, Plectocephalus americanus, Polypodium virginianum, Polypodium vulgare, Pteridium aquilinum, Rhaponticum carthamoides, Rhaponticum integrifolium, Sagina japonica, Schistocerca gregaria, Serratula coronata, Serratula strangulata, Serratula tinctoria, Sida spinosa, Silene brahuica, Silene chalcedonica, Silene fortunei, Silene indica, Silene italica, Silene nutans, Silene turkestanica, Silene viridiflora, Silene vulgaris, Silene wallichiana, Stachyurus himalaicus, Tapinella atrotomentosa, Tapinella panuoides, Taxus brevifolia, Taxus cuspidata, Tinospora cordifolia, Trillium erectum, Vitex agnus-castus, Vitex canescens, Vitex cymosa, Vitex madiensis, Vitex megapotamica, Vitex pinnata and Woodwardia orientalis. Crustecdysone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920022D          

 34 37  0  0  0  0            999 V2000
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 33 26  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652305221920022D          

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    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  9  1  0  0  0  0
 24  3  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 18  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3

> <INCHI_KEY>
NKDFYOWSKOHCCO-UHFFFAOYSA-N

> <FORMULA>
C27H44O7

> <MOLECULAR_WEIGHT>
480.6341

> <EXACT_MASS>
480.308703762

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.46654296899474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.6098622046666675

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.736204795082443

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.257479431680753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627423734269491

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
128.8758

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.370  -9.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.566  -4.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.051  -6.348   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.998  -6.808   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   10   15                                                       
CONECT    7   11   21                                                       
CONECT    8    9   22                                                       
CONECT    9    8   23                                                       
CONECT   10    6   25                                                       
CONECT   11    7   27                                                       
CONECT   12   16   18                                                       
CONECT   13   17   19                                                       
CONECT   14   20   24                                                       
CONECT   15    6   16   24                                                  
CONECT   16   12   15   27                                                  
CONECT   17   13   18   24                                                  
CONECT   18   12   17   28                                                  
CONECT   19   13   20   29                                                  
CONECT   20   14   19   30                                                  
CONECT   21    7   25   26                                                  
CONECT   22    8   26   31                                                  
CONECT   23    1    2    9   32                                             
CONECT   24    3   14   15   17                                             
CONECT   25    4   10   21   27                                             
CONECT   26    5   21   22   33                                             
CONECT   27   11   16   25   34                                             
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
.beta-ecdysterone	HMDB
20-Hydroxy-a-ecdysone	HMDB
20-Hydroxyecdysone	HMDB
20-OH Ecdysone	HMDB
b-Ecdysone	HMDB
beta-Ecdysone	HMDB
Commisterone	HMDB
Crustecdyson	HMDB
Ecdysteron	HMDB
Ecdysterone	HMDB
Insect moulting hormone	HMDB
Isoinokosterone	HMDB
Polypodine a	HMDB
THE-7	HMDB
Viticosterone	HMDB
20 Hydroxyecdysone	MeSH
Beta Ecdysone	MeSH

Chemical Formula

C₂₇H₄₄O₇

Average Mass

480.6341 Da

Monoisotopic Mass

480.30870 Da

IUPAC Name

4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3

InChI Key

NKDFYOWSKOHCCO-UHFFFAOYSA-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
Agelas dispar	LOTUS Database	35616633
Ajuga reptans	LOTUS Database	35616633
Blandfordia punicea	LOTUS Database	35616633
Blitum bonus-henricus	LOTUS Database	35616633
Brainea insignis	LOTUS Database	35616633
Chenopodium quinoa	LOTUS Database	35616633
Cistanche tubulosa	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Diploclisia glaucescens	LOTUS Database	35616633
Froelichia floridana	LOTUS Database	35616633
Helleborus purpurascens	LOTUS Database	35616633
Helleborus torquatus	LOTUS Database	35616633
Iotrochota birotulata	LOTUS Database	35616633
Ipheion uniflorum	LOTUS Database	35616633
Klasea erucifolia	LOTUS Database	35616633
Lepidothamnus intermedius	LOTUS Database	35616633
Limnanthes douglasii	LOTUS Database	35616633
Lychnis fulgens	LOTUS Database	35616633
Lygodium japonicum	LOTUS Database	35616633
Manduca sexta	LOTUS Database	35616633
Nierembergia hippomanica	LOTUS Database	35616633
Panax Japonicus	LOTUS Database	35616633
Paris polyphylla	LOTUS Database	35616633
Penstemon venustus	LOTUS Database	35616633
Pfaffia iresinoides	LOTUS Database	35616633
Plectocephalus americanus	LOTUS Database	35616633
Polypodium virginianum	LOTUS Database	35616633
Polypodium vulgare	LOTUS Database	35616633
Pteridium aquilinum	LOTUS Database	35616633
Rhaponticum carthamoides	LOTUS Database	35616633
Rhaponticum integrifolium	LOTUS Database	35616633
Sagina japonica	LOTUS Database	35616633
Schistocerca gregaria	LOTUS Database	35616633
Serratula coronata	LOTUS Database	35616633
Serratula strangulata	LOTUS Database	35616633
Serratula tinctoria	LOTUS Database	35616633
Sida spinosa	LOTUS Database	35616633
Silene brahuica	LOTUS Database	35616633
Silene chalcedonica	LOTUS Database	35616633
Silene fortunei	LOTUS Database	35616633
Silene indica	LOTUS Database	35616633
Silene italica	LOTUS Database	35616633
Silene nutans	LOTUS Database	35616633
Silene turkestanica	LOTUS Database	35616633
Silene viridiflora	LOTUS Database	35616633
Silene vulgaris	LOTUS Database	35616633
Silene wallichiana	LOTUS Database	35616633
Stachyurus himalaicus	LOTUS Database	35616633
Tapinella atrotomentosa	LOTUS Database	35616633
Tapinella panuoides	LOTUS Database	35616633
Taxus brevifolia	LOTUS Database	35616633
Taxus cuspidata	LOTUS Database	35616633
Tinospora cordifolia	LOTUS Database	35616633
Trillium erectum	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex canescens	LOTUS Database	35616633
Vitex cymosa	LOTUS Database	35616633
Vitex madiensis	LOTUS Database	35616633
Vitex megapotamica	LOTUS Database	35616633
Vitex pinnata	LOTUS Database	35616633
Woodwardia orientalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Hydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Hexahydroxy bile acid, alcohol, or derivatives
Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Ecdysteroid
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
3-hydroxy-delta-7-steroid
2-hydroxysteroid
Oxosteroid
6-oxosteroid
Hydroxysteroid
3-hydroxysteroid
14-hydroxysteroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a steroid (CPD-276 )

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	1.3	ALOGPS
logP	0.61	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.88 m³·mol⁻¹	ChemAxon
Polarizability	53.47 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

FDB001996

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

271605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0190440)

MOL for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D MOL for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D SDF for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D-SDF for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

PDB for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D PDB for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

SMILES for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

INCHI for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

Structure for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D Structure for NP0190440 (3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)