NP-MRD: Showing NP-Card for basilol (NP0032797)

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Record Information

Version

2.0

Created at

2021-06-19 23:30:15 UTC

Updated at

2021-06-30 00:02:12 UTC

NP-MRD ID

NP0032797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

basilol

Provided By

JEOL Database JEOL Logo

Description

Basilol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. basilol is found in Ocimum basilicum. basilol was first documented in 2007 (PMID: 17409539). Based on a literature review very few articles have been published on Basilol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101303D          

 93 98  0  0  0  0            999 V2000
    5.2130   -2.7510    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.6426    2.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7465   -2.1544    3.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -4.0345    2.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4190   -4.3061    1.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918   -3.2864    0.6811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0430   -3.9541    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -4.6132    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -3.7748    2.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -4.2790    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -5.6330    3.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -6.1123    3.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -5.2267    3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699   -5.7425    4.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365   -5.0116    4.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -3.8655    3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -3.3862    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -3.0689   -0.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2663   -2.0270   -1.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4402   -0.6223   -0.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7241    0.0097   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -0.7563    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    0.1410    1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.3464    1.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7419    1.6423   -0.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7365    2.8370   -0.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1794    2.5940    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    4.1384    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8783    5.4209   -0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7895    5.5670   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4344    6.7803   -2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    4.3445   -2.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9392    4.5465   -4.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    4.2988   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    3.0429   -2.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0288    1.7404   -2.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8813    0.3047   -0.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1651   -0.4726   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0131   -1.6135    1.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7836   -3.4299    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -1.7734    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -3.1312    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.1925    3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4628   -2.3314    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -2.7697   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -4.0134   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.9417   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.4436   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.5733   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.0557   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.0166   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.0138    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    2.2078    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.1911    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    2.0489   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    2.0326    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    3.5231    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.0628   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    4.2333    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    4.0789    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    6.2836    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    5.4857    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3944    3.7964   -4.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    5.5245   -4.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    4.4919   -4.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    5.1197   -3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    4.3986   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    3.3703   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9951    1.8886   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.2658   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.9713   -2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.2878   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0842   -0.9077    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1669   -0.5979    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -1.6260    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0  0  0  0
 40 41  1  0  0  0  0
  6  5  1  0  0  0  0
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M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    5.2130   -2.7510    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.6426    2.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4190   -4.3061    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0430   -3.9541    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -4.6132    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2365   -5.0116    4.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0271   -5.3313    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -6.3089    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101303D          

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M  END
> <DATABASE_ID>
NP0032797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)OC4=C([H])C([H])=C(C([H])=O)C([H])=C4[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O4/c1-32(2)18-20-37(31(40)41-25-10-8-24(23-38)9-11-25)21-19-35(6)26(27(37)22-32)12-13-29-34(5)16-15-30(39)33(3,4)28(34)14-17-36(29,35)7/h8-12,23,27-30,39H,13-22H2,1-7H3/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1

> <INCHI_KEY>
CQHCJXYZMUYPIT-GBVPUKILSA-N

> <FORMULA>
C37H52O4

> <MOLECULAR_WEIGHT>
560.8064

> <EXACT_MASS>
560.386560152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20497022152043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-formylphenyl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
8.111188282666669

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351214815682649

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
164.75520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-formylphenyl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    5.2130   -2.7510    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.6426    2.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7465   -2.1544    3.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -4.0345    2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -4.3061    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -3.2864    0.6811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0430   -3.9541    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -4.6132    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -3.7748    2.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -4.2790    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -5.6330    3.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -6.1123    3.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -5.2267    3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699   -5.7425    4.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365   -5.0116    4.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -3.8655    3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -3.3862    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -3.0689   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -2.0270   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -0.6223   -0.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7241    0.0097   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -0.7563    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    0.1410    1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.3464    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    1.6423   -0.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7365    2.8370   -0.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1794    2.5940    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    4.1384    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    5.4209   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    5.5670   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4344    6.7803   -2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    4.3445   -2.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9392    4.5465   -4.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    4.2988   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    3.0429   -2.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0288    1.7404   -2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    0.6351   -2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    0.3047   -0.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1651   -0.4726   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -1.9295    1.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0131   -1.6135    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -3.4299    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -1.7734    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -3.1312    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.1925    3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -2.8716    4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.0226    4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -4.1199    3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -4.8237    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -4.2826    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -5.3313    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -6.3089    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -7.1695    3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -6.8268    4.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -3.1817    3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -2.3314    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -2.7697   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -4.0134   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.9417   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.4436   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.5733   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.0557   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.0166   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.0138    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    2.2078    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.1911    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    2.0489   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    2.0326    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    3.5231    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.0628   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    4.2333    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    4.0789    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    6.2836    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    5.4857    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    5.6960   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    6.7678   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    3.7964   -4.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    5.5245   -4.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    4.4919   -4.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    5.1197   -3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    4.3986   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    3.3703   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    3.1989   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    1.4094   -2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.8886   -3.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.2658   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.9713   -2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.2878   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.1453   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.9077    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -2.0490    2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.5979    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -1.6260    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0
 40 41  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 41  1  0
 26 35  1  0
 30 31  1  0
 32 33  1  6
 25 24  1  0
 26 27  1  1
 38 20  1  0
 38 39  1  1
 22 23  2  0
 40 91  1  1
 23 24  1  0
  6  7  1  1
 22 20  1  0
  2  1  1  6
 29 30  1  0
 32 34  1  0
 29 28  1  0
 20 21  1  6
 30 32  1  0
  2  3  1  0
 26 25  1  0
  7  9  1  0
  9 10  1  0
 22 40  1  0
 20 19  1  0
 17 10  1  0
 19 18  1  0
 10 11  2  0
 18  6  1  0
 11 12  1  0
 40  6  1  0
 12 13  2  0
 35 36  1  0
 13 16  1  0
 16 17  2  0
 36 37  1  0
  7  8  2  0
 37 38  1  0
 13 14  1  0
 25 38  1  0
 14 15  2  0
 32 35  1  0
 14 54  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  1
 28 71  1  0
 28 72  1  0
 35 83  1  1
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 25 67  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 19 59  1  0
 19 60  1  0
 18 57  1  0
 18 58  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
 41 92  1  0
 41 93  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
 17 56  1  0
 11 52  1  0
 12 53  1  0
 16 55  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       5.213  -2.751   1.978  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.747  -2.643   2.440  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.747  -2.154   3.902  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.069  -4.035   2.380  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.419  -4.306   1.023  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.292  -3.286   0.681  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.043  -3.954   1.084  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.740  -4.613   0.319  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.298  -3.775   2.439  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.532  -4.279   2.851  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.664  -5.633   3.158  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.896  -6.112   3.606  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.970  -5.227   3.755  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.270  -5.742   4.230  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.237  -5.012   4.407  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.820  -3.865   3.464  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.590  -3.386   3.014  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.294  -3.069  -0.853  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.266  -2.027  -1.299  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.440  -0.622  -0.652  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.724   0.010  -1.268  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.693  -0.756   0.861  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.199   0.141   1.738  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.627   1.346   1.401  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742   1.642  -0.109  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.736   2.837  -0.475  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.179   2.594   0.035  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.215   4.138   0.209  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.878   5.421  -0.290  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.790   5.567  -1.805  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.434   6.780  -2.191  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.344   4.345  -2.597  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.939   4.547  -4.084  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.885   4.299  -2.581  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.662   3.043  -2.034  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.029   1.740  -2.773  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.022   0.635  -2.446  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.881   0.305  -0.934  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.165  -0.473  -0.511  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.507  -1.930   1.414  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.013  -1.613   1.536  0.00  0.00           C+0
HETATM   42  H   UNK     0       5.784  -3.430   2.621  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.708  -1.773   2.004  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.282  -3.131   0.953  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.262  -1.192   3.999  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.254  -2.872   4.557  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.727  -2.023   4.280  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.299  -4.120   3.158  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.799  -4.824   2.599  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.205  -4.283   0.257  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.027  -5.331   1.016  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.823  -6.309   3.038  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.005  -7.170   3.833  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.329  -6.827   4.423  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.657  -3.182   3.586  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.463  -2.331   2.788  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.291  -2.770  -1.197  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.078  -4.013  -1.370  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.314  -1.942  -2.392  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.718  -2.444  -1.079  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.621  -0.573  -1.052  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.677   0.056  -2.360  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.925   1.017  -0.894  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.390   0.014   2.803  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.175   2.208   1.907  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.606   1.191   1.860  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.240   2.049  -0.387  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.209   2.033   0.970  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.708   3.523   0.259  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.805   2.063  -0.684  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.134   4.233   0.043  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.355   4.079   1.296  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.389   6.284   0.181  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.920   5.486   0.041  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.730   5.696  -2.062  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.341   6.768  -1.840  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.394   3.796  -4.739  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.264   5.524  -4.458  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.852   4.492  -4.212  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.310   5.120  -3.172  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.303   4.399  -1.579  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.265   3.370  -3.018  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.591   3.199  -2.248  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.046   1.409  -2.549  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.995   1.889  -3.857  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.292  -0.266  -3.011  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.066   0.971  -2.857  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.392  -1.288  -1.206  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.059   0.145  -0.517  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.084  -0.908   0.489  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.171  -2.049   2.453  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.167  -0.598   1.923  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.470  -1.626   0.542  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4   41    1    3                                             
CONECT    3    2   45   46   47                                             
CONECT    4    5    2   48   49                                             
CONECT    5    6    4   50   51                                             
CONECT    6    5    7   18   40                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   17   11                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   16   14                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14                                                            
CONECT   16   13   17   55                                                  
CONECT   17   10   16   56                                                  
CONECT   18   19    6   57   58                                             
CONECT   19   20   18   59   60                                             
CONECT   20   38   22   21   19                                             
CONECT   21   20   61   62   63                                             
CONECT   22   23   20   40                                                  
CONECT   23   22   24   64                                                  
CONECT   24   25   23   65   66                                             
CONECT   25   24   26   38   67                                             
CONECT   26   28   35   27   25                                             
CONECT   27   26   68   69   70                                             
CONECT   28   26   29   71   72                                             
CONECT   29   30   28   73   74                                             
CONECT   30   31   29   32   75                                             
CONECT   31   30   76                                                       
CONECT   32   33   34   30   35                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   80   81   82                                             
CONECT   35   26   36   32   83                                             
CONECT   36   35   37   84   85                                             
CONECT   37   36   38   86   87                                             
CONECT   38   20   39   37   25                                             
CONECT   39   38   88   89   90                                             
CONECT   40   41   91   22    6                                             
CONECT   41   40    2   92   93                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

RDKit          3D

93 98  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂O₄

Average Mass

560.8064 Da

Monoisotopic Mass

560.38656 Da

IUPAC Name

4-formylphenyl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

4-formylphenyl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)OC4=C([H])C([H])=C(C([H])=O)C([H])=C4[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H52O4/c1-32(2)18-20-37(31(40)41-25-10-8-24(23-38)9-11-25)21-19-35(6)26(27(37)22-32)12-13-29-34(5)16-15-30(39)33(3,4)28(34)14-17-36(29,35)7/h8-12,23,27-30,39H,13-22H2,1-7H3/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1

InChI Key

CQHCJXYZMUYPIT-GBVPUKILSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ocimum basilicum	JEOL database	Siddiqui, B. S., et al, Chem. Pharm. Bull. 55, 516 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.22	ALOGPS
logP	8.11	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.76 m³·mol⁻¹	ChemAxon
Polarizability	66.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001786

KNApSAcK ID

C00029791

Chemspider ID

17589001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16655699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Siddiqui BS, Aslam H, Ali ST, Begum S, Khatoon N: Two new triterpenoids and a steroidal glycoside from the aerial parts of Ocimum basilicum. Chem Pharm Bull (Tokyo). 2007 Apr;55(4):516-9. doi: 10.1248/cpb.55.516. [PubMed:17409539 ]
Siddiqui, B. S., et al. (2007). Siddiqui, B. S., et al, Chem. Pharm. Bull. 55, 516 (2007) . Chem. Pharm. Bull..

Showing NP-Card for basilol (NP0032797)

MOL for NP0032797 (basilol)

3D MOL for NP0032797 (basilol)

3D SDF for NP0032797 (basilol)

3D-SDF for NP0032797 (basilol)

PDB for NP0032797 (basilol)

3D PDB for NP0032797 (basilol)

SMILES for NP0032797 (basilol)

INCHI for NP0032797 (basilol)

Structure for NP0032797 (basilol)

3D Structure for NP0032797 (basilol)