NP-MRD: Showing NP-Card for clionastatin B (NP0039000)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 21:33:07 UTC

Updated at

2021-06-30 00:12:05 UTC

NP-MRD ID

NP0039000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

clionastatin B

Provided By

JEOL Database JEOL Logo

Description

Clionastatin B belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. clionastatin B is found in Cliona nigricans. It was first documented in 2004 (PMID: 15128254). Based on a literature review very few articles have been published on clionastatin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123333D          

 41 44  0  0  0  0            999 V2000
    2.7848   -1.3359   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.0382   -1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    0.5513   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.2847   -3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6707   -4.7987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.3586   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -0.7280   -4.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.2390   -2.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0847   -1.0899   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7792   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.3242    0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6665    0.8536   -0.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5719   -1.5619    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -2.4282    1.7871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1996   -3.6833    1.2232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -2.5005   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.8431   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -2.2955   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.8453   -3.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.0511    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -2.5375    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -1.3393    1.8421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3085   -0.2286    1.9606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.5927    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0473    0.4639    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.8117    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -2.0740   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.1284   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0344   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.7321   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1950    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.0451    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9620    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    1.8711   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.8172    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.9626    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.5362   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.8984   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -3.0001    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.6756    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.1001    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
 12 11  1  0  0  0  0
  2  8  1  0  0  0  0
 22 21  1  0  0  0  0
 22 24  1  0  0  0  0
 21 20  2  0  0  0  0
 13 10  1  0  0  0  0
 16 17  2  0  0  0  0
  8  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18  9  1  0  0  0  0
  6  7  2  0  0  0  0
 10  9  2  0  0  0  0
 24 25  1  0  0  0  0
 20 16  1  0  0  0  0
 13 14  1  1  0  0  0
 13 24  1  0  0  0  0
  2  1  1  1  0  0  0
 13 16  1  0  0  0  0
 22 23  1  0  0  0  0
  8 30  1  6  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
  4  5  1  0  0  0  0
 22 40  1  1  0  0  0
 21 39  1  0  0  0  0
 20 38  1  0  0  0  0
 24 41  1  6  0  0  0
 17 37  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
  3 29  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.7848   -1.3359   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.0382   -1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    0.5513   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.2847   -3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6707   -4.7987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.3586   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -0.7280   -4.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.2390   -2.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0847   -1.0899   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7792   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.3242    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    0.8536   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.5619    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -2.4282    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -3.6833    1.2232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -2.5005   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.8431   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -2.2955   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.8453   -3.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.0511    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -2.5375    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -1.3393    1.8421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3085   -0.2286    1.9606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.5927    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0473    0.4639    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.8117    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -2.0740   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.1284   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0344   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.7321   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1950    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.0451    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9620    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    1.8711   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.8172    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.9626    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.5362   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.8984   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -3.0001    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.6756    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.1001    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0
 12 11  1  0
  2  8  1  0
 22 21  1  0
 22 24  1  0
 21 20  2  0
 13 10  1  0
 16 17  2  0
  8  6  1  0
  6  4  1  0
  4  3  2  0
  3  2  1  0
 17 18  1  0
 18 19  2  0
 18  9  1  0
  6  7  2  0
 10  9  2  0
 24 25  1  0
 20 16  1  0
 13 14  1  1
 13 24  1  0
  2  1  1  1
 13 16  1  0
 22 23  1  0
  8 30  1  6
 10 11  1  0
 14 15  1  0
  9  8  1  0
  4  5  1  0
 22 40  1  1
 21 39  1  0
 20 38  1  0
 24 41  1  6
 17 37  1  0
 12 33  1  0
 12 34  1  0
 11 31  1  0
 11 32  1  0
  3 29  1  0
 14 35  1  0
 14 36  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652306202123333D          

 41 44  0  0  0  0            999 V2000
    2.7848   -1.3359   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.0382   -1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    0.5513   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.2847   -3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6707   -4.7987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.3586   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -0.7280   -4.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.2390   -2.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0847   -1.0899   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7792   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.3242    0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6665    0.8536   -0.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5719   -1.5619    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -2.4282    1.7871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1996   -3.6833    1.2232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -2.5005   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.8431   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -2.2955   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.8453   -3.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.0511    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -2.5375    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -1.3393    1.8421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3085   -0.2286    1.9606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.5927    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0473    0.4639    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.8117    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -2.0740   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.1284   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0344   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.7321   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1950    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.0451    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9620    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    1.8711   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.8172    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.9626    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.5362   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.8984   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -3.0001    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.6756    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.1001    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
 12 11  1  0  0  0  0
  2  8  1  0  0  0  0
 22 21  1  0  0  0  0
 22 24  1  0  0  0  0
 21 20  2  0  0  0  0
 13 10  1  0  0  0  0
 16 17  2  0  0  0  0
  8  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18  9  1  0  0  0  0
  6  7  2  0  0  0  0
 10  9  2  0  0  0  0
 24 25  1  0  0  0  0
 20 16  1  0  0  0  0
 13 14  1  1  0  0  0
 13 24  1  0  0  0  0
  2  1  1  1  0  0  0
 13 16  1  0  0  0  0
 22 23  1  0  0  0  0
  8 30  1  6  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
  4  5  1  0  0  0  0
 22 40  1  1  0  0  0
 21 39  1  0  0  0  0
 20 38  1  0  0  0  0
 24 41  1  6  0  0  0
 17 37  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
  3 29  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(Cl)C(=O)[C@@]2([H])C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C(C([H])=C([H])[C@]([H])(Cl)[C@@]1([H])Cl)=C([H])C3=O)C([H])([H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H16Cl4O2/c1-18-5-4-10-14(15(18)16(25)12(22)7-18)13(24)6-9-2-3-11(21)17(23)19(9,10)8-20/h2-3,6-7,11,15,17H,4-5,8H2,1H3/t11-,15+,17+,18+,19-/m0/s1

> <INCHI_KEY>
ZNBLDVJPJJWYKW-QWJXWIJWSA-N

> <FORMULA>
C19H16Cl4O2

> <MOLECULAR_WEIGHT>
418.14

> <EXACT_MASS>
415.9904406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08869306876145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,11R,15S)-3,4,13-trichloro-2-(chloromethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),5,7,13-tetraene-9,12-dione

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.393732226333333

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.720580886927205

> <JCHEM_PKA_STRONGEST_BASIC>
-6.208119373667935

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
104.86869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,11R,15S)-3,4,13-trichloro-2-(chloromethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),5,7,13-tetraene-9,12-dione

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.7848   -1.3359   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.0382   -1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    0.5513   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.2847   -3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6707   -4.7987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.3586   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -0.7280   -4.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.2390   -2.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0847   -1.0899   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7792   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.3242    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    0.8536   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.5619    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -2.4282    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -3.6833    1.2232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -2.5005   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.8431   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -2.2955   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.8453   -3.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.0511    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -2.5375    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -1.3393    1.8421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3085   -0.2286    1.9606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.5927    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0473    0.4639    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.8117    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -2.0740   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.1284   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0344   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.7321   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1950    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.0451    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9620    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    1.8711   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.8172    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.9626    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.5362   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.8984   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -3.0001    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.6756    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.1001    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0
 12 11  1  0
  2  8  1  0
 22 21  1  0
 22 24  1  0
 21 20  2  0
 13 10  1  0
 16 17  2  0
  8  6  1  0
  6  4  1  0
  4  3  2  0
  3  2  1  0
 17 18  1  0
 18 19  2  0
 18  9  1  0
  6  7  2  0
 10  9  2  0
 24 25  1  0
 20 16  1  0
 13 14  1  1
 13 24  1  0
  2  1  1  1
 13 16  1  0
 22 23  1  0
  8 30  1  6
 10 11  1  0
 14 15  1  0
  9  8  1  0
  4  5  1  0
 22 40  1  1
 21 39  1  0
 20 38  1  0
 24 41  1  6
 17 37  1  0
 12 33  1  0
 12 34  1  0
 11 31  1  0
 11 32  1  0
  3 29  1  0
 14 35  1  0
 14 36  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.785  -1.336  -0.650  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.156  -0.038  -1.201  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.165   0.551  -2.157  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.885   0.285  -3.438  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       3.802   0.671  -4.799  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       1.548  -0.359  -3.484  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.000  -0.728  -4.509  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.923  -0.239  -2.104  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.085  -1.090  -1.410  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.446  -0.779  -0.137  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.348   0.324   0.591  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.667   0.854  -0.056  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.572  -1.562   0.643  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.944  -2.428   1.787  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.200  -3.683   1.223  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -2.330  -2.501  -0.344  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.865  -2.843  -1.556  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.608  -2.296  -2.079  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.033  -2.845  -3.005  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.610  -3.051   0.058  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.328  -2.538   1.060  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.899  -1.339   1.842  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -5.309  -0.229   1.961  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      -2.668  -0.593   1.261  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -2.047   0.464   2.602  0.00  0.00          Cl+0
HETATM   26  H   UNK     0       2.166  -1.812   0.114  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.955  -2.074  -1.442  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.753  -1.128  -0.178  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.077   1.034  -1.830  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.403   0.732  -2.220  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.302   1.195   0.723  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.624  -0.045   1.584  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.438   0.962   0.717  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.482   1.871  -0.428  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.385  -1.817   2.501  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.709  -2.963   2.357  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.370  -3.536  -2.220  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.012  -3.898  -0.498  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.278  -3.000   1.321  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.699  -1.676   2.866  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.992   0.100   0.473  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2   12    8    3    1                                             
CONECT    3    4    2   29                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    8    4    7                                                  
CONECT    7    6                                                            
CONECT    8    2    6   30    9                                             
CONECT    9   18   10    8                                                  
CONECT   10   13    9   11                                                  
CONECT   11   12   10   31   32                                             
CONECT   12    2   11   33   34                                             
CONECT   13   10   14   24   16                                             
CONECT   14   13   15   35   36                                             
CONECT   15   14                                                            
CONECT   16   17   20   13                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19    9                                                  
CONECT   19   18                                                            
CONECT   20   21   16   38                                                  
CONECT   21   22   20   39                                                  
CONECT   22   21   24   23   40                                             
CONECT   23   22                                                            
CONECT   24   22   25   13   41                                             
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    8                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

RDKit          3D

41 44  0  0  0  0  0  0  0  0999 V2000
    2.7848   -1.3359   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.0382   -1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    0.5513   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.2847   -3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.6707   -4.7987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.3586   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -0.7280   -4.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.2390   -2.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0847   -1.0899   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7792   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.3242    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    0.8536   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.5619    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -2.4282    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -3.6833    1.2232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -2.5005   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.8431   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -2.2955   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.8453   -3.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.0511    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -2.5375    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -1.3393    1.8421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3085   -0.2286    1.9606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -0.5927    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0473    0.4639    2.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.8117    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -2.0740   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.1284   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    1.0344   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.7321   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1950    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.0451    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.9620    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    1.8711   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.8172    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.9626    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.5362   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -3.8984   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -3.0001    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -1.6756    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.1001    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0
 12 11  1  0
  2  8  1  0
 22 21  1  0
 22 24  1  0
 21 20  2  0
 13 10  1  0
 16 17  2  0
  8  6  1  0
  6  4  1  0
  4  3  2  0
  3  2  1  0
 17 18  1  0
 18 19  2  0
 18  9  1  0
  6  7  2  0
 10  9  2  0
 24 25  1  0
 20 16  1  0
 13 14  1  1
 13 24  1  0
  2  1  1  1
 13 16  1  0
 22 23  1  0
  8 30  1  6
 10 11  1  0
 14 15  1  0
  9  8  1  0
  4  5  1  0
 22 40  1  1
 21 39  1  0
 20 38  1  0
 24 41  1  6
 17 37  1  0
 12 33  1  0
 12 34  1  0
 11 31  1  0
 11 32  1  0
  3 29  1  0
 14 35  1  0
 14 36  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆Cl₄O₂

Average Mass

418.1400 Da

Monoisotopic Mass

415.99044 Da

IUPAC Name

(2S,3S,4S,11R,15S)-3,4,13-trichloro-2-(chloromethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),5,7,13-tetraene-9,12-dione

Traditional Name

(2S,3S,4S,11R,15S)-3,4,13-trichloro-2-(chloromethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),5,7,13-tetraene-9,12-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C(Cl)C(=O)[C@@]2([H])C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C(C([H])=C([H])[C@]([H])(Cl)[C@@]1([H])Cl)=C([H])C3=O)C([H])([H])Cl

InChI Identifier

InChI=1S/C19H16Cl4O2/c1-18-5-4-10-14(15(18)16(25)12(22)7-18)13(24)6-9-2-3-11(21)17(23)19(9,10)8-20/h2-3,6-7,11,15,17H,4-5,8H2,1H3/t11-,15+,17+,18+,19-/m0/s1

InChI Key

ZNBLDVJPJJWYKW-QWJXWIJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Cliona nigricans	JEOL database	Fattorusso, E., et al, Org. Lett. 6, 1633 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
2-halo-steroid
19-halo-steroid
16-halo-steroid
1-halo-steroid
7-oxosteroid
Halo-steroid
Oxosteroid
15-oxosteroid
Alpha-haloketone
Alpha-chloroketone
Ketone
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

7-oxo steroid (CHEBI:65645 )
androstanoid (CHEBI:65645 )
chlorinated steroid (CHEBI:65645 )
15-oxo steroid (CHEBI:65645 )

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	4.48	ALOGPS
logP	4.39	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	104.87 m³·mol⁻¹	ChemAxon
Polarizability	40.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

9341096

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

65645

Good Scents ID

Not Available

References

General References

Fattorusso E, Taglialatela-Scafati O, Petrucci F, Bavestrello G, Calcinai B, Cerrano C, Di Meglio P, Ianaro A: Polychlorinated androstanes from the burrowing sponge Cliona nigricans. Org Lett. 2004 May 13;6(10):1633-5. doi: 10.1021/ol049548r. [PubMed:15128254 ]
Fattorusso, E., et al. (2004). Fattorusso, E., et al, Org. Lett. 6, 1633 (2004). Org. Lett..

Showing NP-Card for clionastatin B (NP0039000)

MOL for NP0039000 (clionastatin B)

3D MOL for NP0039000 (clionastatin B)

3D SDF for NP0039000 (clionastatin B)

3D-SDF for NP0039000 (clionastatin B)

PDB for NP0039000 (clionastatin B)

3D PDB for NP0039000 (clionastatin B)

SMILES for NP0039000 (clionastatin B)

INCHI for NP0039000 (clionastatin B)

Structure for NP0039000 (clionastatin B)

3D Structure for NP0039000 (clionastatin B)