NP-MRD: Showing NP-Card for 2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (NP0316635)

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Record Information

Version

2.0

Created at

2022-09-11 15:57:22 UTC

Updated at

2022-09-11 15:57:22 UTC

NP-MRD ID

NP0316635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

Description

AC1LAVG6 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is found in Amentotaxus formosana, Calocedrus formosana, Calocedrus macrolepis, Celastrus hypoleucus, Chamaecyparis formosensis, Chamaecyparis lawsoniana, Chamaecyparis obtusa, Chamaecyparis pisifera, Cryptomeria japonica, Cupressus sempervirens, Juniperus chinensis, Juniperus communis, Juniperus formosana, Plectranthus barbatus, Premna serratifolia, Prumnopitys andina, Prumnopitys ferruginea, Salvia amplexicaulis, Salvia apiana, Salvia argentea, Salvia blepharochlaena, Salvia broussonetii, Salvia candidissima, Salvia deserta, Salvia eriophora, Salvia limbata, Salvia miltiorrhiza, Salvia montbretii, Salvia multicaulis, Salvia napifolia, Salvia sahendica, Salvia sclarea, Salvia syriaca, Salvia viridis, Salvia yunnanensis, Sequoia sempervirens, Taiwania cryptomerioides, Teucrium polium, Thuja standishii, Thujopsis dolabrata and Torreya nucifera. AC1LAVG6 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.7461   -0.2950    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -0.3880    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    0.8095   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -0.2874   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.0778    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    0.1994    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -0.0531   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.4212   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -0.5458   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -0.9201   -2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.1026   -0.8017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2257   -0.4379   -2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.5548   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    1.9455   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    0.9785    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.4674    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -1.3783    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -0.7657   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -0.6785    0.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912   -0.4892    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.5635    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.0874    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -0.5553    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    0.7037    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   -1.3442   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.1138   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    0.5667   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    1.6046    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    0.2843    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.6344   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -1.0320   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -0.2925   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    0.2703   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.4245   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    2.1452   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.8772   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    2.7414    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.5633   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    1.1132    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393    1.1511    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -2.3550    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -1.6401    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.9606    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.1459   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846   -1.0225   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.6526   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -1.7697   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -0.1575    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.4313    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    0.3896    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    1.5853    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
  9  4  1  0
 19 11  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv0541 04121502162D          

 21 23  0  0  0  0            999 V2000
    0.7954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3

> <INCHI_KEY>
QXNWVJOHUAQHLM-UHFFFAOYSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.459

> <EXACT_MASS>
286.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70413856326634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
6.253506807333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802586943766016

> <JCHEM_PKA_STRONGEST_BASIC>
-5.198803611605848

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
89.70769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       1.485  -2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.255  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.485  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.457   1.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.172   0.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    4   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O

Average Mass

286.4590 Da

Monoisotopic Mass

286.22967 Da

IUPAC Name

4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

Traditional Name

2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1CC2

InChI Identifier

InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3

InChI Key

QXNWVJOHUAQHLM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amentotaxus formosana	LOTUS Database	35616633
Calocedrus formosana	LOTUS Database	35616633
Calocedrus macrolepis	LOTUS Database	35616633
Celastrus hypoleucus	LOTUS Database	35616633
Chamaecyparis formosensis	LOTUS Database	35616633
Chamaecyparis lawsoniana	LOTUS Database	35616633
Chamaecyparis obtusa	LOTUS Database	35616633
Chamaecyparis pisifera	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Cupressus sempervirens	LOTUS Database	35616633
Juniperus chinensis	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus formosana	LOTUS Database	35616633
Plectranthus barbatus	LOTUS Database	35616633
Premna serratifolia	LOTUS Database	35616633
Prumnopitys andina	LOTUS Database	35616633
Prumnopitys ferruginea	LOTUS Database	35616633
Salvia amplexicaulis	LOTUS Database	35616633
Salvia apiana	LOTUS Database	35616633
Salvia argentea	LOTUS Database	35616633
Salvia blepharochlaena	LOTUS Database	35616633
Salvia broussonetii	LOTUS Database	35616633
Salvia candidissima	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Salvia eriophora	LOTUS Database	35616633
Salvia limbata	LOTUS Database	35616633
Salvia miltiorrhiza	LOTUS Database	35616633
Salvia montbretii	LOTUS Database	35616633
Salvia multicaulis	LOTUS Database	35616633
Salvia napifolia	LOTUS Database	35616633
Salvia sahendica	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633
Salvia syriaca	LOTUS Database	35616633
Salvia viridis L.	LOTUS Database	35616633
Salvia Yunnanensis	LOTUS Database	35616633
Sequoia sempervirens	LOTUS Database	35616633
Taiwania cryptomerioides	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Thuja standishii	LOTUS Database	35616633
Thujopsis dolabrata	LOTUS Database	35616633
Torreya nucifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

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	6.56	ALOGPS
logP	6.25	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.8	ChemAxon
pKa (Strongest Basic)	-5.2	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	1	ChemAxon
Refractivity	89.71 m³·mol⁻¹	ChemAxon
Polarizability	35.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (NP0316635)

MOL for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D MOL for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D SDF for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D-SDF for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

PDB for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D PDB for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

SMILES for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

INCHI for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

Structure for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D Structure for NP0316635 (2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)