Np mrd loader

Showing NP-Card for Notoginsenoside T2 (NP0335450)

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Record Information
Version2.0
Created at2024-09-11 01:40:07 UTC
Updated at2024-09-11 01:40:08 UTC
NP-MRD IDNP0335450
Secondary Accession NumbersNone
Natural Product Identification
Common NameNotoginsenoside T2
DescriptionNotoginsenoside T2 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Notoginsenoside T2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335450 (Notoginsenoside T2)


  Mrv2104 05262304122D          

 47 52  0  0  0  0            999 V2000
   -3.2440    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    2.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -5.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
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  9 30  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
Download

3D MOL for NP0335450 (Notoginsenoside T2)

Download
3D SDF for NP0335450 (Notoginsenoside T2)

  Mrv2104 05262304122D          

 47 52  0  0  0  0            999 V2000
   -3.2440    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    2.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -5.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O)C1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+

> <INCHI_KEY>
UWWGFPDRXDYTKI-NBVRZTHBNA-N

> <FORMULA>
C37H62O10

> <MOLECULAR_WEIGHT>
666.893

> <EXACT_MASS>
666.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.28135523156624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
2.1073602243333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.188126658752767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209174729361134

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4468232049115372

> <JCHEM_POLAR_SURFACE_AREA>
161.6

> <JCHEM_REFRACTIVITY>
175.20580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335450 (Notoginsenoside T2)
Download
PDB for NP0335450 (Notoginsenoside T2)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.055   0.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.055  -1.103   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.723  -1.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.392  -1.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.392   0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.723   1.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.059  -1.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.729  -1.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.729   0.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.059   1.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.598   1.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.598   2.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.729   3.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.059   2.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.054   0.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.951   1.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.054   3.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.054   4.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.719   5.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.390   5.520   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.390   7.061   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.054   7.831   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.879   6.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.968   7.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.968   9.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.391   7.161   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.366   6.262   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.729   5.045   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.760  -0.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.729   1.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.392   1.978   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.952  -3.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.811  -2.962   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.391  -1.873   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.059  -3.414   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.289  -4.749   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.289  -6.290   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.044  -7.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.374  -6.290   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.374  -4.749   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.044  -3.982   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.044  -8.602   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.292  -9.372   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.044  -2.441   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.709  -3.979   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.709  -7.061   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.054   9.372   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   28                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   47                                                       
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   24                                                       
CONECT   28   13                                                            
CONECT   29   11                                                            
CONECT   30    9                                                            
CONECT   31    5                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    2                                                            
CONECT   35    7   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   44                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

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3D PDB for NP0335450 (Notoginsenoside T2)
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SMILES for NP0335450 (Notoginsenoside T2)
COC(\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O)C1OC1(C)C
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INCHI for NP0335450 (Notoginsenoside T2)
InChI=1/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+
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View in JSmol
SynonymsNot Available
Chemical FormulaC37H62O10
Average Mass666.8930 Da
Monoisotopic Mass666.43430 Da
IUPAC Name2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC(\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O)C1OC1(C)C
InChI Identifier
InChI=1/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+
InChI KeyUWWGFPDRXDYTKI-NBVRZTHBNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • 3-hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Steroid
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.11ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area161.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity175.21 m³·mol⁻¹ChemAxon
Polarizability75.28 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available