NP-MRD: Showing NP-Card for kalihinol P (NP0041211)

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Record Information

Version

2.0

Created at

2021-06-20 23:10:59 UTC

Updated at

2021-06-30 00:15:35 UTC

NP-MRD ID

NP0041211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kalihinol P

Provided By

JEOL Database JEOL Logo

Description

Kalihinol P belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton. kalihinol P is found in Acanthella cavernosa. kalihinol P was first documented in 2012 (Xu, Y., et al.). Based on a literature review very few articles have been published on Kalihinol P.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101113D          

 61 63  0  0  0  0            999 V2000
    0.4488    1.2913   -4.0085 C   0  5  0  0  0  3  0  0  0  0  0  0
    0.2347    0.9617   -2.9032 N   0  3  0  0  0  4  0  0  0  0  0  0
   -0.0321    0.5531   -1.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2932    1.3062   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7778   -1.7966   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0604   -1.4119    0.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -1.9631    1.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1952   -3.4770    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.7268    3.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8270   -1.0945    3.7593 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3244   -1.3249    2.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2361   -1.2471    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.1363    0.6714 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7992    2.4168    2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.4516    1.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7810   -0.0748    0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -0.8018    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8437   -3.6722    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  4  1  0  0  0  0
 17 14  1  0  0  0  0
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 22 25  1  0  0  0  0
  8  9  1  6  0  0  0
 25 18  1  0  0  0  0
  3  2  1  6  0  0  0
 19 20  1  0  0  0  0
 19 52  1  6  0  0  0
 19 18  1  0  0  0  0
  7 36  1  1  0  0  0
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  2  1  3  0  0  0  0
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 23 57  1  0  0  0  0
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  9 37  1  0  0  0  0
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 16 50  1  0  0  0  0
 24 60  1  0  0  0  0
V    1 22
M  CHG  2   1  -1   2   1
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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  7  6  1  0
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 22 23  1  0
 21 20  1  0
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  7  8  1  0
 22 25  1  0
  8  9  1  6
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  2  1  3  0
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 21 22  1  0
 14 16  1  0
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 22 24  1  1
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 24 60  1  0
M  CHG  2   1  -1   2   1
V    1 22
M  END


  Mrv1652306212101113D          

 61 63  0  0  0  0            999 V2000
    0.4488    1.2913   -4.0085 C   0  5  0  0  0  3  0  0  0  0  0  0
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    2.8405    1.9842    1.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1706    2.3266    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    2.4168    2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.4516    1.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7810   -0.0748    0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -0.8018    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -1.9201    1.9605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    2.3829   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.9657   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.1567   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.1881   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.3168   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.6690   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.8592   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.9371    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -3.6722    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -3.9695    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -3.9909    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -2.3504    3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.6859    3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -3.0199    4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.6923    5.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.0476    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -0.2620    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    0.7963    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.1343    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -3.4821    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -2.5579    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.8725    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.5561    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.5850   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.9474   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.8047    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    2.5242   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    3.8297    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.7856    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    2.0908    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    3.3935    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    3.3814    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.0256    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  4  1  0  0  0  0
 17 14  1  0  0  0  0
 22 23  1  0  0  0  0
 21 20  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 22 25  1  0  0  0  0
  8  9  1  6  0  0  0
 25 18  1  0  0  0  0
  3  2  1  6  0  0  0
 19 20  1  0  0  0  0
 19 52  1  6  0  0  0
 19 18  1  0  0  0  0
  7 36  1  1  0  0  0
 14 12  1  0  0  0  0
 18 51  1  1  0  0  0
 12 11  1  0  0  0  0
  2  1  3  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 14 16  1  0  0  0  0
 12 13  1  0  0  0  0
  8 17  1  0  0  0  0
 22 24  1  1  0  0  0
 19  3  1  0  0  0  0
 26 27  2  0  0  0  0
 18  7  1  0  0  0  0
 27 28  2  0  0  0  0
 12 44  1  6  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 25 61  1  1  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 24 60  1  0  0  0  0
V    1 22
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0041211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])([C@@]1([H])N=C=S)[C@]([H])(C([H])([H])C([H])([H])[C@@]2([N+]#[C-])C([H])([H])[H])[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(Cl)C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,24-6)14-8-11-21(4,26)18(17(14)15)25-13-28/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1

> <INCHI_KEY>
CIABNVZZHQIWMQ-QJUHQHJTSA-N

> <FORMULA>
C22H33ClN2O2S

> <MOLECULAR_WEIGHT>
425.03

> <EXACT_MASS>
424.1951272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.348318956257664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
2.422947459124055

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.126593564629204

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.144448590609443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1710071833106603

> <JCHEM_POLAR_SURFACE_AREA>
46.18

> <JCHEM_REFRACTIVITY>
125.31540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    1.0604   -1.4119    0.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -1.9631    1.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1952   -3.4770    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.7268    3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.9602    4.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.0945    3.7593 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3244   -1.3249    2.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2625   -0.1693    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -2.6289    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -1.2471    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.1363    0.6714 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2350    0.8962   -0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4042    2.4139   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    2.7484    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    1.9842    1.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1706    2.3266    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    2.4168    2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.4516    1.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7810   -0.0748    0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -0.8018    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -1.9201    1.9605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    2.3829   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.9657   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.1567   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.1881   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.3168   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.6690   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.8592   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.9371    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -3.6722    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -3.9695    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -3.9909    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -2.3504    3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.6859    3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -3.0199    4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.6923    5.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.0476    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -0.2620    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    0.7963    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.1343    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -3.4821    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -2.5579    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.8725    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.5561    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.5850   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.9474   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.8047    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    2.5242   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    3.8297    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.7856    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    2.0908    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    3.3935    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    3.3814    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.0256    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  8 10  1  0
  3  4  1  0
 17 14  1  0
 22 23  1  0
 21 20  1  0
 25 26  1  0
  7  8  1  0
 22 25  1  0
  8  9  1  6
 25 18  1  0
  3  2  1  6
 19 20  1  0
 19 52  1  6
 19 18  1  0
  7 36  1  1
 14 12  1  0
 18 51  1  1
 12 11  1  0
  2  1  3  0
 11 10  1  0
 14 15  1  6
 21 22  1  0
 14 16  1  0
 12 13  1  0
  8 17  1  0
 22 24  1  1
 19  3  1  0
 26 27  2  0
 18  7  1  0
 27 28  2  0
 12 44  1  6
 11 42  1  0
 11 43  1  0
 10 40  1  0
 10 41  1  0
 21 55  1  0
 21 56  1  0
 25 61  1  1
 20 53  1  0
 20 54  1  0
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 24 60  1  0
M  CHG  2   1  -1   2   1
V    1 22
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.449   1.291  -4.008  0.00  0.00           C-1
HETATM    2  N   UNK     0       0.235   0.962  -2.903  0.00  0.00           N+1
HETATM    3  C   UNK     0      -0.032   0.553  -1.534  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.293   1.306  -1.079  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.326  -0.967  -1.552  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.778  -1.797  -0.912  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060  -1.412   0.558  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.015  -1.963   1.599  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.195  -3.477   1.358  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.471  -1.727   3.047  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.616  -1.960   4.092  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.827  -1.095   3.759  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -3.095  -1.340   4.999  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -2.324  -1.325   2.309  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.263  -0.169   1.905  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.115  -2.629   2.112  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.236  -1.247   1.362  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.305   0.136   0.671  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.235   0.896  -0.686  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.404   2.414  -0.454  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.705   2.748   0.274  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.841   1.984   1.599  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.171   2.327   2.280  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.799   2.417   2.490  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   0.452   1.385  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.781  -0.075   0.556  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.519  -0.802   1.109  0.00  0.00           C+0
HETATM   28  S   UNK     0       5.638  -1.920   1.960  0.00  0.00           S+0
HETATM   29  H   UNK     0      -1.212   2.383  -1.263  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.175   0.966  -1.635  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.484   1.157  -0.014  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.277  -1.188  -1.055  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.463  -1.317  -2.583  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.700  -1.669  -1.494  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.538  -2.859  -1.012  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.989  -1.937   0.815  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.844  -3.672   0.498  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.770  -3.970   1.195  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.649  -3.991   2.207  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.346  -2.350   3.268  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.782  -0.686   3.176  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.886  -3.020   4.146  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.222  -1.692   5.080  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.514  -0.048   3.861  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.562  -0.262   0.854  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.752   0.796   1.996  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.170  -0.134   2.516  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.642  -3.482   2.602  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.128  -2.558   2.526  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.206  -2.873   1.048  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.508   0.556   1.299  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.103   0.585  -1.286  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.394   2.947  -1.412  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.567   2.805   0.136  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.555   2.524  -0.384  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.722   3.830   0.460  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.271   1.786   3.227  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.033   2.091   1.649  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.217   3.393   2.528  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.879   3.381   2.598  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.652  -0.026   2.374  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1                                                       
CONECT    3    5    4    2   19                                             
CONECT    4    3   29   30   31                                             
CONECT    5    6    3   32   33                                             
CONECT    6    7    5   34   35                                             
CONECT    7    6    8   36   18                                             
CONECT    8   10    7    9   17                                             
CONECT    9    8   37   38   39                                             
CONECT   10    8   11   40   41                                             
CONECT   11   12   10   42   43                                             
CONECT   12   14   11   13   44                                             
CONECT   13   12                                                            
CONECT   14   17   12   15   16                                             
CONECT   15   14   45   46   47                                             
CONECT   16   14   48   49   50                                             
CONECT   17   14    8                                                       
CONECT   18   25   19   51    7                                             
CONECT   19   20   52   18    3                                             
CONECT   20   21   19   53   54                                             
CONECT   21   20   22   55   56                                             
CONECT   22   23   25   21   24                                             
CONECT   23   22   57   58   59                                             
CONECT   24   22   60                                                       
CONECT   25   26   22   18   61                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    0.4488    1.2913   -4.0085 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.2347    0.9617   -2.9032 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0321    0.5531   -1.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2932    1.3062   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.9666   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.7966   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -1.4119    0.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -1.9631    1.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1952   -3.4770    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.7268    3.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.9602    4.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.0945    3.7593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0951   -1.3404    4.9990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -1.3249    2.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2625   -0.1693    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -2.6289    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -1.2471    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.1363    0.6714 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2350    0.8962   -0.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4042    2.4139   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    2.7484    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    1.9842    1.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1706    2.3266    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    2.4168    2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.4516    1.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7810   -0.0748    0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -0.8018    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -1.9201    1.9605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    2.3829   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.9657   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.1567   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.1881   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.3168   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.6690   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.8592   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.9371    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -3.6722    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -3.9695    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -3.9909    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -2.3504    3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.6859    3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -3.0199    4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.6923    5.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.0476    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -0.2620    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    0.7963    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -0.1343    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -3.4821    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -2.5579    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.8725    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.5561    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.5850   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.9474   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.8047    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    2.5242   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    3.8297    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    1.7856    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    2.0908    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    3.3935    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    3.3814    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.0256    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  8 10  1  0
  3  4  1  0
 17 14  1  0
 22 23  1  0
 21 20  1  0
 25 26  1  0
  7  8  1  0
 22 25  1  0
  8  9  1  6
 25 18  1  0
  3  2  1  6
 19 20  1  0
 19 52  1  6
 19 18  1  0
  7 36  1  1
 14 12  1  0
 18 51  1  1
 12 11  1  0
  2  1  3  0
 11 10  1  0
 14 15  1  6
 21 22  1  0
 14 16  1  0
 12 13  1  0
  8 17  1  0
 22 24  1  1
 19  3  1  0
 26 27  2  0
 18  7  1  0
 27 28  2  0
 12 44  1  6
 11 42  1  0
 11 43  1  0
 10 40  1  0
 10 41  1  0
 21 55  1  0
 21 56  1  0
 25 61  1  1
 20 53  1  0
 20 54  1  0
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 24 60  1  0
M  CHG  2   1  -1   2   1
V    1 22
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃ClN₂O₂S

Average Mass

425.0300 Da

Monoisotopic Mass

424.19513 Da

IUPAC Name

(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-decahydronaphthalen-2-ol

Traditional Name

(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-octahydronaphthalen-2-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])([C@@]1([H])N=C=S)[C@]([H])(C([H])([H])C([H])([H])[C@@]2([N+]#[C-])C([H])([H])[H])[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(Cl)C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,24-6)14-8-11-21(4,26)18(17(14)15)25-13-28/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1

InChI Key

CIABNVZZHQIWMQ-QJUHQHJTSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthella cavernosa	JEOL database	Xu, Y., et al, Tetrahedron 68, 2876 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Biflorane and serrulatane diterpenoids

Alternative Parents

Substituents

Biflorane diterpenoid
Oxane
Cyclic alcohol
Tertiary alcohol
Isothiocyanate
Dialkyl ether
Ether
Organic isocyanide
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Alkyl chloride
Organosulfur compound
Organopnictogen compound
Hydrocarbon derivative
Alkyl halide
Organic nitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.61	ALOGPS
logP	2.42	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	125.32 m³·mol⁻¹	ChemAxon
Polarizability	46.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

29214660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57387027

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu, Y., et al. (2012). Xu, Y., et al, Tetrahedron 68, 2876 (2012). Tetrahedron.

Showing NP-Card for kalihinol P (NP0041211)

MOL for NP0041211 (kalihinol P)

3D MOL for NP0041211 (kalihinol P)

3D SDF for NP0041211 (kalihinol P)

3D-SDF for NP0041211 (kalihinol P)

PDB for NP0041211 (kalihinol P)

3D PDB for NP0041211 (kalihinol P)

SMILES for NP0041211 (kalihinol P)

INCHI for NP0041211 (kalihinol P)

Structure for NP0041211 (kalihinol P)

3D Structure for NP0041211 (kalihinol P)