NP-MRD: Showing NP-Card for Rhodomollein LXII (NP0350714)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-02-05 07:46:56 UTC

Updated at

2025-03-20 22:35:24 UTC

NP-MRD ID

NP0350714

Natural Product DOI

https://doi.org/10.57994/3694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodomollein LXII

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05052307542D          

 30 33  0  0  1  0            999 V2000
    2.0058   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4469    0.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6051   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    0.7286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5381    0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    1.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6981    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.6548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4376    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    2.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2674    2.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328    1.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3260    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    1.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5209    1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3303   -0.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 26 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 18 29  1  0  0  0  0
  2 29  1  0  0  0  0
 10 30  2  0  0  0  0
M  END


  Mrv2104 05052307542D          

 30 33  0  0  1  0            999 V2000
    2.0058   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4469    0.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6051   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    0.7286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5381    0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    1.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6981    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.6548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4376    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    2.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2674    2.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328    1.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3260    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    1.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5209    1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3303   -0.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 26 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 18 29  1  0  0  0  0
  2 29  1  0  0  0  0
 10 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@]3([H])[C@@](C[C@@]1(C)O)(C[C@@H](O)[C@@]1(O)[C@@]([H])(C(=O)[C@@H](O)C1(C)C)[C@]3(C)O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-11,13-15,21,23-27H,5-8H2,1-4H3/t9-,10+,11-,13+,14-,15-,17-,18-,19+,20-/m1/s1

> <INCHI_KEY>
HQNYJBQHHBWKQM-SFNCGZARSA-N

> <FORMULA>
C20H32O7

> <MOLECULAR_WEIGHT>
384.469

> <EXACT_MASS>
384.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34968999679383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-7-one

> <JCHEM_LOGP>
-1.4297102933333339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21562515409719

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575125724940802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9365821246646204

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
95.31039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-23         0                                  
HETATM    1  O   UNK     0       3.744  -1.909   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.381  -0.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.568   0.571   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.863  -0.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.036   0.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.421  -1.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.376  -0.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.931   1.360   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.471   1.372   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.016   2.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.555   2.111   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.170   1.439   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       3.335   3.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.550   4.035   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.695   4.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.787   2.783   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       2.366   4.210   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       1.095   1.282   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.061   1.951   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.609   3.337   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.360   2.462   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -2.839   2.892   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -0.750   3.936   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.845   4.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.176   0.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.635   0.884   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.483  -0.401   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.174   0.954   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.882  -0.082   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.480   4.067   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   30                                                  
CONECT   11   10    3   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19   25   29                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   16                                                       
CONECT   25   18   26                                                       
CONECT   26   25   21   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18    2                                                       
CONECT   30   10                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₇

Average Mass

384.4690 Da

Monoisotopic Mass

384.21480 Da

IUPAC Name

(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-7-one

Traditional Name

(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-7-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@]3([H])[C@@](C[C@@]1(C)O)(C[C@@H](O)[C@@]1(O)[C@@]([H])(C(=O)[C@@H](O)C1(C)C)[C@]3(C)O)[C@@H]2O

InChI Identifier

InChI=1S/C20H32O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-11,13-15,21,23-27H,5-8H2,1-4H3/t9-,10+,11-,13+,14-,15-,17-,18-,19+,20-/m1/s1

InChI Key

HQNYJBQHHBWKQM-SFNCGZARSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹³C, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
HMBC NMR	[¹³C, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	songyang@imm.ac.cn	institute of materia medica Chinese Academy of Medical Science & Peking Union Medical College	Song Yang	2025-02-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhododendron L. Rhododendron molle (Blume) G.Don		Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.4	ChemAxon
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.9	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	0	ChemAxon
Refractivity	95.31 m³·mol⁻¹	ChemAxon
Polarizability	40.35 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhodomollein LXII (NP0350714)

MOL for NP0350714 (Rhodomollein LXII)

3D MOL for NP0350714 (Rhodomollein LXII)

3D SDF for NP0350714 (Rhodomollein LXII)

3D-SDF for NP0350714 (Rhodomollein LXII)

PDB for NP0350714 (Rhodomollein LXII)

3D PDB for NP0350714 (Rhodomollein LXII)

SMILES for NP0350714 (Rhodomollein LXII)

INCHI for NP0350714 (Rhodomollein LXII)

Structure for NP0350714 (Rhodomollein LXII)

3D Structure for NP0350714 (Rhodomollein LXII)