NP-MRD: Showing NP-Card for widdrol (NP0024782)

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Record Information

Version

2.0

Created at

2021-06-19 17:04:34 UTC

Updated at

2021-06-29 23:49:19 UTC

NP-MRD ID

NP0024782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

widdrol

Provided By

JEOL Database JEOL Logo

Description

Widdrol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). widdrol is found in Chamaecyparis lawsoniana, Chamaecyparis thyoides, Juniperus lucayana, Juniperus californica, Juniperus cedrus, Juniperus chinensis, Juniperus communis, Juniperus horizontalis, Juniperus osteosperma, Juniperus phoenicea, Juniperus squamata, Juniperus thurifera, Juniperus virginiana, Marchantia polymorpha, Microbiota decussata, Thuja orientalis and Thujopsis dolabrata. widdrol was first documented in 2007 (Nunez, Y. O., et al.). Based on a literature review very few articles have been published on Widdrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119043D          

 42 43  0  0  0  0            999 V2000
   -2.3233    0.2625    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.0391    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.0875   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.8665    1.4178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0596    1.0526    2.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4070   -0.3515    2.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0093   -0.5314    0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3723    0.1976    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.0749    0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0384   -2.6182   -0.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4184   -2.4969   -1.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   -3.2814   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -3.0890   -2.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.0350   -2.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2195   -0.2144   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.0525   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9428    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4943    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.2563   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6363   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    2.6072   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.8491   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.5071    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.5604    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    1.5989    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    0.9778    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.6676    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.0394    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1089   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.2686    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.2125    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.4262    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5721    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6832   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.1687   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -3.2725   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.8837   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -4.3348   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.0258   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.5150   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.0249   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.2313   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0  0  0  0
  2 16  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 11  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 16  7  1  0  0  0  0
  2  1  1  1  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  7  9  1  0  0  0  0
 11 13  1  6  0  0  0
  4  2  1  0  0  0  0
  7  8  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 15 42  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 13 39  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.3233    0.2625    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.0391    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.0875   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.8665    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    1.0526    2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.3515    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.5314    0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3723    0.1976    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.0749    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -2.6182   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -2.4969   -1.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   -3.2814   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -3.0890   -2.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.0350   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -0.2144   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.0525   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9428    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4943    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.2563   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6363   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    2.6072   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.8491   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.5071    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.5604    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    1.5989    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    0.9778    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.6676    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.0394    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1089   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.2686    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.2125    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.4262    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5721    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6832   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.1687   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -3.2725   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.8837   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -4.3348   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.0258   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.5150   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.0249   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.2313   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
  2 16  1  0
  9 10  1  0
  7  6  1  0
 15 14  1  0
 10 11  1  0
 14 11  1  0
  5  4  1  0
 11 12  1  0
 16  7  1  0
  2  1  1  1
  5  6  1  0
  2  3  1  0
  7  9  1  0
 11 13  1  6
  4  2  1  0
  7  8  1  1
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  6 27  1  0
  6 28  1  0
  9 32  1  0
  9 33  1  0
 15 42  1  0
 10 34  1  0
 10 35  1  0
 14 40  1  0
 14 41  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
 13 39  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
M  END


  Mrv1652306192119043D          

 42 43  0  0  0  0            999 V2000
   -2.3233    0.2625    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.0391    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.0875   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.8665    1.4178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0596    1.0526    2.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4070   -0.3515    2.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0093   -0.5314    0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3723    0.1976    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.0749    0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0384   -2.6182   -0.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4184   -2.4969   -1.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   -3.2814   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -3.0890   -2.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.0350   -2.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2195   -0.2144   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.0525   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9428    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4943    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.2563   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6363   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    2.6072   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.8491   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.5071    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.5604    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    1.5989    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    0.9778    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.6676    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.0394    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1089   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.2686    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.2125    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.4262    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5721    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6832   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.1687   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -3.2725   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.8837   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -4.3348   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.0258   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.5150   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.0249   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.2313   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0  0  0  0
  2 16  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 11  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 16  7  1  0  0  0  0
  2  1  1  1  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  7  9  1  0  0  0  0
 11 13  1  6  0  0  0
  4  2  1  0  0  0  0
  7  8  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 15 42  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 13 39  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])=C2C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1

> <INCHI_KEY>
BXGVVQADPFXGHD-LSDHHAIUSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.231577156293913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,7S)-1,1,4a,7-tetramethyl-2,3,4,4a,5,6,7,8-octahydro-1H-benzo[7]annulen-7-ol

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
3.4868222713333332

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.080839959211666

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0138406018408173

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.3605

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,7S)-1,1,4a,7-tetramethyl-2,3,4,5,6,8-hexahydrobenzo[7]annulen-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.3233    0.2625    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.0391    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.0875   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.8665    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    1.0526    2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.3515    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.5314    0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3723    0.1976    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.0749    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -2.6182   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -2.4969   -1.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   -3.2814   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -3.0890   -2.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.0350   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -0.2144   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.0525   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9428    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4943    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.2563   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6363   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    2.6072   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.8491   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.5071    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.5604    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    1.5989    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    0.9778    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.6676    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.0394    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1089   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.2686    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.2125    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.4262    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5721    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6832   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.1687   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -3.2725   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.8837   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -4.3348   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.0258   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.5150   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.0249   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.2313   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
  2 16  1  0
  9 10  1  0
  7  6  1  0
 15 14  1  0
 10 11  1  0
 14 11  1  0
  5  4  1  0
 11 12  1  0
 16  7  1  0
  2  1  1  1
  5  6  1  0
  2  3  1  0
  7  9  1  0
 11 13  1  6
  4  2  1  0
  7  8  1  1
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  6 27  1  0
  6 28  1  0
  9 32  1  0
  9 33  1  0
 15 42  1  0
 10 34  1  0
 10 35  1  0
 14 40  1  0
 14 41  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
 13 39  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.323   0.263   0.563  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.037   1.039   0.214  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.434   2.087  -0.864  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.534   1.867   1.418  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.060   1.053   2.611  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.407  -0.352   2.259  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.009  -0.531   0.833  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.372   0.198   0.802  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.212  -2.075   0.705  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.038  -2.618  -0.457  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.418  -2.497  -1.851  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.108  -3.281  -1.988  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.355  -3.089  -2.774  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.258  -1.035  -2.280  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.220  -0.214  -1.573  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.074   0.053  -0.255  0.00  0.00           C+0
HETATM   17  H   UNK     0      -3.105   0.943   0.922  0.00  0.00           H+0
HETATM   18  H   UNK     0      -2.177  -0.494   1.336  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.719  -0.256  -0.318  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.974   1.636  -1.704  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.554   2.607  -1.260  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.102   2.849  -0.444  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.296   2.507   1.088  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.313   2.560   1.761  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.750   1.599   3.111  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.866   0.978   3.351  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.134  -0.668   3.020  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.438  -1.039   2.389  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.874   0.109  -0.165  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.270   1.269   1.004  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.052  -0.213   1.559  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.718  -2.426   1.616  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.233  -2.572   0.715  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.228  -3.683  -0.260  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.039  -2.169  -0.455  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.239  -3.272  -3.029  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.694  -2.884  -1.360  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.257  -4.335  -1.725  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.458  -4.026  -2.534  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.223  -0.515  -2.242  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.007  -1.025  -3.351  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.475   0.231  -2.282  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2   16    1    3    4                                             
CONECT    3    2   20   21   22                                             
CONECT    4    5    2   23   24                                             
CONECT    5    4    6   25   26                                             
CONECT    6    7    5   27   28                                             
CONECT    7    6   16    9    8                                             
CONECT    8    7   29   30   31                                             
CONECT    9   10    7   32   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   14   12   13                                             
CONECT   12   11   36   37   38                                             
CONECT   13   11   39                                                       
CONECT   14   15   11   40   41                                             
CONECT   15   16   14   42                                                  
CONECT   16   15    2    7                                                  
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
   -2.3233    0.2625    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.0391    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.0875   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.8665    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    1.0526    2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.3515    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.5314    0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3723    0.1976    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.0749    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -2.6182   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -2.4969   -1.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   -3.2814   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -3.0890   -2.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.0350   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -0.2144   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.0525   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9428    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4943    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.2563   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6363   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    2.6072   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.8491   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.5071    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.5604    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    1.5989    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    0.9778    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.6676    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.0394    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1089   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.2686    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.2125    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.4262    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5721    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6832   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.1687   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -3.2725   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.8837   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -4.3348   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.0258   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.5150   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.0249   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.2313   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
  2 16  1  0
  9 10  1  0
  7  6  1  0
 15 14  1  0
 10 11  1  0
 14 11  1  0
  5  4  1  0
 11 12  1  0
 16  7  1  0
  2  1  1  1
  5  6  1  0
  2  3  1  0
  7  9  1  0
 11 13  1  6
  4  2  1  0
  7  8  1  1
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  6 27  1  0
  6 28  1  0
  9 32  1  0
  9 33  1  0
 15 42  1  0
 10 34  1  0
 10 35  1  0
 14 40  1  0
 14 41  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
 13 39  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3720 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

(4aS,7S)-1,1,4a,7-tetramethyl-2,3,4,4a,5,6,7,8-octahydro-1H-benzo[7]annulen-7-ol

Traditional Name

(4aS,7S)-1,1,4a,7-tetramethyl-2,3,4,5,6,8-hexahydrobenzo[7]annulen-7-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])=C2C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1

InChI Key

BXGVVQADPFXGHD-LSDHHAIUSA-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
Ambrosia trifida	KNApSAcK Database	22123792
Callitris sulcata	KNApSAcK Database	22123792
Chamaecyparis lawsoniana	LOTUS Database	35616633
Chamaecyparis thyoides	LOTUS Database	35616633
Juniperus barbadensis var. lucayana	JEOL database	Nunez, Y. O., et al, Phytochemistry 68, 2409 (2007)
Juniperus californica	LOTUS Database	35616633
Juniperus cedrus	LOTUS Database	35616633
Juniperus chinensis	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus horizontalis	LOTUS Database	35616633
Juniperus lucayana	KNApSAcK Database	22123792
Juniperus osteosperma	LOTUS Database	35616633
Juniperus phoenicea	LOTUS Database	35616633
Juniperus squamata	LOTUS Database	35616633
Juniperus thurifera	LOTUS Database	35616633
Juniperus virginiana	LOTUS Database	35616633
Marchantia polymorpha	LOTUS Database	35616633
Microbiota decussata	LOTUS Database	35616633
Neocallitropsis pancheri	KNApSAcK Database	22123792
Panax ginseng	KNApSAcK Database	22123792
Platycladus orientalis	Plant	KNApSAcK
Thuja orientalis	KNApSAcK Database	22123792
Thujopsis dolabrata	LOTUS Database	35616633
Widdringtonia cupressoides	KNApSAcK Database	22123792
Widdringtonia dracomontana	KNApSAcK Database	22123792
Widdringtonia juniperoides	KNApSAcK Database	22123792
Widdringtonia schwarzii	KNApSAcK Database	22123792
Widdringtonia whytei	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	4.95	ALOGPS
logP	3.49	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	19.08	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.36 m³·mol⁻¹	ChemAxon
Polarizability	27.23 Å³	ChemAxon
Number of Rings	2	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

C00021963

Chemspider ID

85136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nunez, Y. O., et al. (2007). Nunez, Y. O., et al, Phytochemistry 68, 2409 (2007). Phytochem..

Showing NP-Card for widdrol (NP0024782)

MOL for NP0024782 (widdrol)

3D MOL for NP0024782 (widdrol)

3D SDF for NP0024782 (widdrol)

3D-SDF for NP0024782 (widdrol)

PDB for NP0024782 (widdrol)

3D PDB for NP0024782 (widdrol)

SMILES for NP0024782 (widdrol)

INCHI for NP0024782 (widdrol)

Structure for NP0024782 (widdrol)

3D Structure for NP0024782 (widdrol)