NP-MRD: Showing NP-Card for (1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one (NP0174909)

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Record Information

Version

2.0

Created at

2022-09-03 12:15:35 UTC

Updated at

2022-09-03 12:15:35 UTC

NP-MRD ID

NP0174909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one

Description

Calonysterone 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. Thus, calonysterone is considered to be a sterol. (1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one is found in Vitex canescens and Vitex glabrata. (1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one was first documented in 2002 (PMID: 12444704). Based on a literature review a significant number of articles have been published on Calonysterone (PMID: 34909058) (PMID: 26930982) (PMID: 28886518) (PMID: 28419924) (PMID: 26465254) (PMID: 25509296).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214152D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032214152D          

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  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 15 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0174909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)CC1=C(O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1

> <INCHI_KEY>
XAKKXZNYERXAIY-HTYOSDJUSA-N

> <FORMULA>
C27H40O7

> <MOLECULAR_WEIGHT>
476.61

> <EXACT_MASS>
476.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.468315393516555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,14S,15R)-4,5,8-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7,11-trien-9-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.49574722299999924

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42839640055628

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.468405138883158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6274237357418775

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
130.9284

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,14S,15R)-4,5,8-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7,11-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.613  -1.965   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.034  -5.016   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.298  -3.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.827  -2.696   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.247  -4.122   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.098  -0.535   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.666  -2.425   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   12   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   22   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   16   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₇

Average Mass

476.6100 Da

Monoisotopic Mass

476.27740 Da

IUPAC Name

(2R,4S,5R,14S,15R)-4,5,8-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7,11-trien-9-one

Traditional Name

(2R,4S,5R,14S,15R)-4,5,8-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7,11-trien-9-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)CC1=C(O)C3=O

InChI Identifier

InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1

InChI Key

XAKKXZNYERXAIY-HTYOSDJUSA-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
Vitex canescens	LOTUS Database	35616633
Vitex glabrata	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-skeleton
Cholestane-skeleton
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-oxosteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
2-hydroxysteroid
Hydroxysteroid
6-hydroxysteroid
Delta-5-steroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Enol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
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

Property	Value	Source
logP	1.64	ALOGPS
logP	0.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.47	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	130.93 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58924788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101281312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suksamrarn A, Kumpun S, Yingyongnarongkul BE: Ecdysteroids of Vitex scabra stem bark. J Nat Prod. 2002 Nov;65(11):1690-2. doi: 10.1021/np020199o. [PubMed:12444704 ]
Alamri MA, Altharawi A, Alabbas AB, Alossaimi MA, Alqahtani SM: Structure-based virtual screening and molecular dynamics of phytochemicals derived from Saudi medicinal plants to identify potential COVID-19 therapeutics. Arab J Chem. 2020 Sep;13(9):7224-7234. doi: 10.1016/j.arabjc.2020.08.004. Epub 2020 Aug 9. [PubMed:34909058 ]
Yin W, Song ZR, Liu JQ, Zhang GS: [Chemical Constituents of Paris polyphylla var. chinensis Aerial Parts]. Zhong Yao Cai. 2015 Sep;38(9):1875-8. [PubMed:26930982 ]
Issaadi HM, Hunyadi A, Nemeth K: Capillary electrophoresis study on the base-catalyzed formation of bioactive oxidized metabolites of 20-hydroxyecdysone. J Pharm Biomed Anal. 2017 Nov 30;146:188-194. doi: 10.1016/j.jpba.2017.08.022. Epub 2017 Aug 26. [PubMed:28886518 ]
Issaadi HM, Tsai YC, Chang FR, Hunyadi A: Centrifugal partition chromatography in the isolation of minor ecdysteroids from Cyanotis arachnoidea. J Chromatogr B Analyt Technol Biomed Life Sci. 2017 Jun 1;1054:44-49. doi: 10.1016/j.jchromb.2017.03.043. Epub 2017 Apr 8. [PubMed:28419924 ]
Csabi J, Hsieh TJ, Hasanpour F, Martins A, Kele Z, Gati T, Simon A, Toth G, Hunyadi A: Oxidized Metabolites of 20-Hydroxyecdysone and Their Activity on Skeletal Muscle Cells: Preparation of a Pair of Desmotropes with Opposite Bioactivities. J Nat Prod. 2015 Oct 23;78(10):2339-45. doi: 10.1021/acs.jnatprod.5b00249. Epub 2015 Oct 14. [PubMed:26465254 ]
Liu XX, Wang L, Long Y, Sun LL, Wang Q: [Chemical constituents from Paris mairei]. Zhongguo Zhong Yao Za Zhi. 2014 Aug;39(16):3107-11. [PubMed:25509296 ]
LOTUS database [Link]

Showing NP-Card for (1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one (NP0174909)

MOL for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D MOL for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D SDF for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D-SDF for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

PDB for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D PDB for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

SMILES for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

INCHI for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

Structure for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D Structure for NP0174909 ((1s,7r,8s,9ar,11ar)-5,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)