NP-MRD: Showing NP-Card for 4,4'-(3-hydroxypropane-1,1-diyl)diphenol (NP0010381)

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Record Information

Version

2.0

Created at

2021-01-05 19:55:19 UTC

Updated at

2021-07-15 17:05:56 UTC

NP-MRD ID

NP0010381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-(3-hydroxypropane-1,1-diyl)diphenol

Provided By

NPAtlas

Description

SCHEMBL4661057 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 4,4'-(3-hydroxypropane-1,1-diyl)diphenol is found in Streptomyces and Streptomyces albospinus. 4,4'-(3-hydroxypropane-1,1-diyl)diphenol was first documented in 2011 (PMID: 21972804). Based on a literature review very few articles have been published on SCHEMBL4661057.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 34 35  0  0  0  0            999 V2000
   -0.2333    4.1982    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.7914    0.5398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0280    2.1553   -0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0832    0.7054   -0.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1669   -0.0209   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.6613   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.3180   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.3409    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.9986    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6968    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.0383    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.0202   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.5143    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.2264    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5504    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -2.2866    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -2.1442   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3670   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    4.5673    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.5830    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.6682    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    2.5573   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.5936   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5168   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.6423   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.8416   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.9572    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6944    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    0.4720    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.5746    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.2225    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -3.2532    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -3.2037   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.8581   -1.3770 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11  5  1  0  0  0  0
 18 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.2333    4.1982    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.7914    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.1553   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.7054   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.0209   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.6613   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.3180   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.3409    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.9986    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6968    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.0383    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.0202   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.5143    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.2264    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5504    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -2.2866    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -2.1442   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3670   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    4.5673    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.5830    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.6682    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    2.5573   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.5936   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5168   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.6423   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.8416   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.9572    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6944    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    0.4720    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.5746    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.2225    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -3.2532    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -3.2037   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.8581   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  5  1  0
 18 12  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END


  Mrv1652306242107373D          

 34 35  0  0  0  0            999 V2000
   -0.2333    4.1982    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.7914    0.5398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0280    2.1553   -0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0832    0.7054   -0.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1669   -0.0209   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.6613   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.3180   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.3409    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.9986    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6968    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.0383    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.0202   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.5143    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.2264    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5504    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -2.2866    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -2.1442   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3670   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    4.5673    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.5830    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.6682    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    2.5573   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.5936   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5168   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.6423   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.8416   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.9572    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6944    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    0.4720    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.5746    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.2225    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -3.2532    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -3.2037   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.8581   -1.3770 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11  5  1  0  0  0  0
 18 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2

> <INCHI_KEY>
ZBCPVHBHAIZOPO-UHFFFAOYSA-N

> <FORMULA>
C15H16O3

> <MOLECULAR_WEIGHT>
244.29

> <EXACT_MASS>
244.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58701084999751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-hydroxy-1-(4-hydroxyphenyl)propyl]phenol

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.752818344333334

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.399756987233898

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.791705525029524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.386479544710075

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
70.8353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-hydroxy-1-(4-hydroxyphenyl)propyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.2333    4.1982    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.7914    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.1553   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.7054   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.0209   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.6613   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.3180   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.3409    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.9986    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6968    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.0383    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.0202   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.5143    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.2264    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5504    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -2.2866    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -2.1442   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3670   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    4.5673    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.5830    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.6682    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    2.5573   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.5936   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5168   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.6423   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.8416   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.9572    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6944    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    0.4720    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.5746    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.2225    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -3.2532    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -3.2037   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.8581   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  5  1  0
 18 12  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.233   4.198   0.327  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.288   2.791   0.540  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.028   2.155  -0.741  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.083   0.705  -0.882  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.167  -0.021  -0.521  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.960  -0.661  -1.449  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.091  -1.318  -1.035  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.440  -1.341   0.310  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.573  -1.999   0.723  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.641  -0.697   1.238  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.507  -0.038   0.824  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.268  -0.020  -0.397  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.248   0.514   0.382  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.314  -0.226   0.806  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.407  -1.550   0.438  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.513  -2.287   0.888  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.444  -2.144  -0.351  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.390  -1.367  -0.755  0.00  0.00           C+0
HETATM   19  H   UNK     0       0.613   4.567   0.683  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.277   2.583   1.425  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.377   2.668   0.853  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.692   2.557  -1.520  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.012   2.594  -1.099  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.139   0.517  -2.023  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.683  -0.642  -2.506  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.760  -1.842  -1.705  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.631  -2.957   1.001  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.881  -0.694   2.283  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.858   0.472   1.552  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.209   1.575   0.683  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.111   0.223   1.444  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.561  -3.253   0.606  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.522  -3.204  -0.643  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.641  -1.858  -1.377  0.00  0.00           H+0
CONECT    1    2   19                                                       
CONECT    2    1    3   20   21                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   12   24                                             
CONECT    5    4    6   11                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   27                                                       
CONECT   10    8   11   28                                                  
CONECT   11   10    5   29                                                  
CONECT   12    4   13   18                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   32                                                       
CONECT   17   15   18   33                                                  
CONECT   18   17   12   34                                                  
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

RDKit          3D

34 35  0  0  0  0  0  0  0  0999 V2000
   -0.2333    4.1982    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.7914    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.1553   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.7054   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.0209   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.6613   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.3180   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.3409    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.9986    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6968    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.0383    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.0202   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.5143    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.2264    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.5504    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -2.2866    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -2.1442   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3670   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    4.5673    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.5830    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.6682    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    2.5573   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.5936   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.5168   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.6423   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.8416   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.9572    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6944    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    0.4720    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.5746    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.2225    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -3.2532    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -3.2037   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.8581   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  5  1  0
 18 12  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4,4'-(3-Hydroxypropane-1,1-diyl)diphenol	MeSH

Chemical Formula

C₁₅H₁₆O₃

Average Mass

244.2900 Da

Monoisotopic Mass

244.10994 Da

IUPAC Name

4-[3-hydroxy-1-(4-hydroxyphenyl)propyl]phenol

Traditional Name

4-[3-hydroxy-1-(4-hydroxyphenyl)propyl]phenol

CAS Registry Number

Not Available

SMILES

OCCC(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2

InChI Key

ZBCPVHBHAIZOPO-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces	NPAtlas	21972804
Streptomyces albospinus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.28	ALOGPS
logP	2.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.84 m³·mol⁻¹	ChemAxon
Polarizability	26.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006063

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59702856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56954717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu L, Dai HF, Zhao YX, Zeng YB, Jiang WT, Mei WL, Zeng HC: Three new compounds from soil actinomycete Streptomyces albospinus 15-4-2. J Asian Nat Prod Res. 2011 Oct;13(10):901-6. doi: 10.1080/10286020.2011.599322. [PubMed:21972804 ]

Showing NP-Card for 4,4'-(3-hydroxypropane-1,1-diyl)diphenol (NP0010381)

MOL for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

3D MOL for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

3D SDF for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

3D-SDF for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

PDB for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

3D PDB for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

SMILES for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

INCHI for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

Structure for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)

3D Structure for NP0010381 (4,4'-(3-hydroxypropane-1,1-diyl)diphenol)