NP-MRD: Showing NP-Card for (1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0174458)

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Record Information

Version

2.0

Created at

2022-09-03 11:43:01 UTC

Updated at

2022-09-03 11:43:01 UTC

NP-MRD ID

NP0174458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Makisterone A 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. (1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one is found in Ajuga chamaepitys, Ajuga iva, Apis mellifera, Oncopeltus fasciatus, Penstemon venustus, Rhaponticum carthamoides, Silene otites, Taxus cuspidata, Tinospora cordifolia and Vitex tripinnata. Based on a literature review very few articles have been published on Makisterone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213432D          

 35 38  0  0  1  0            999 V2000
    1.0429   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
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  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032213432D          

 35 38  0  0  1  0            999 V2000
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    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -6.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -5.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  1  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 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
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 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
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  6  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)C3CC[C@@]12C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16?,18+,20-,21+,22+,23-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
IJRBORPEVKCEQD-WLLPFTRASA-N

> <FORMULA>
C28H46O7

> <MOLECULAR_WEIGHT>
494.669

> <EXACT_MASS>
494.324353821

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.33214625314299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.9748350309999997

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.728177391453784

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.252352731816146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766854303607209

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
133.3474

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,7S,11R,14R,15S)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2S,3S,5S)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-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       1.947  -9.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.472  -9.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.566  -4.918   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.998  -6.808   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299  -3.168   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       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.626 -11.728   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.479 -10.567   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   30                                             
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   14   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    9   12   31                                             
CONECT   31   30                                                            
CONECT   32    2   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₇

Average Mass

494.6690 Da

Monoisotopic Mass

494.32435 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H](C[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)C3CC[C@@]12C)C(C)(C)O

InChI Identifier

InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16?,18+,20-,21+,22+,23-,25-,26-,27-,28-/m0/s1

InChI Key

IJRBORPEVKCEQD-WLLPFTRASA-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
Ajuga chamaepitys	LOTUS Database	35616633
Ajuga iva	LOTUS Database	35616633
Apis mellifera	LOTUS Database	35616633
Oncopeltus fasciatus	LOTUS Database	35616633
Penstemon venustus	LOTUS Database	35616633
Rhaponticum carthamoides	LOTUS Database	35616633
Silene otites	LOTUS Database	35616633
Taxus cuspidata	LOTUS Database	35616633
Tinospora cordifolia	LOTUS Database	35616633
Vitex tripinnata	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
Ergostane-skeleton
Ergosterol-skeleton
Ecdysteroid
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
6-oxosteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
14-hydroxysteroid
2-hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
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	1.46	ALOGPS
logP	0.97	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.25	ChemAxon
pKa (Strongest Basic)	-2.8	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	133.35 m³·mol⁻¹	ChemAxon
Polarizability	55.33 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

C00039714

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

133562183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0174458)

MOL for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D MOL for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D SDF for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D-SDF for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

PDB for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D PDB for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

SMILES for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

INCHI for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

Structure for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D Structure for NP0174458 ((1r,3ar,5as,7s,8r,9as,11as)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2s,3s,5s)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)