NP-MRD: Showing NP-Card for aquilarabietic acid D (NP0043196)

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Record Information

Version

2.0

Created at

2021-06-21 00:40:11 UTC

Updated at

2021-06-30 00:18:45 UTC

NP-MRD ID

NP0043196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aquilarabietic acid D

Provided By

JEOL Database JEOL Logo

Description

Aquilarabietic acid D, also known as aquilarabietate D, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. aquilarabietic acid D is found in Aquilaria sinensis. aquilarabietic acid D was first documented in 2013 (Yang, L., et al.). Based on a literature review very few articles have been published on Aquilarabietic acid D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102403D          

 57 59  0  0  0  0            999 V2000
    3.8111    0.5525    3.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.4780    3.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7875   -1.4644    4.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.1883    3.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0452    0.9659    4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.8325    3.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -1.6407    2.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1035   -0.7546    1.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759    0.4170    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8537    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.3406   -1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5385    1.5144   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.5445   -1.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1188   -1.1101   -2.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3215   -1.8476   -3.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    0.0780   -3.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6525   -4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.5381   -3.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -2.0640   -2.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0561   -3.1321   -1.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9680   -2.4958   -0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2728   -1.5857   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5369   -2.4809   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    1.1403    2.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0791    1.8889    2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.0511    4.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6608    1.1959    4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8050   -1.8633    5.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8551   -0.3124    3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.5044    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.3184    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.2743    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.2955    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.6914    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -0.1929   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9692   -3.7369   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1821    2.3881    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 24  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
 19 14  1  0  0  0  0
 14 15  1  0  0  0  0
 22  8  1  0  0  0  0
 14 16  1  6  0  0  0
 13 11  1  0  0  0  0
  4  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  2  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  1  0  0  0
 14 13  1  0  0  0  0
 13 42  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 13  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 19  1  0  0  0  0
  8 38  1  6  0  0  0
 20 21  1  0  0  0  0
 11 12  1  0  0  0  0
  8  7  1  0  0  0  0
 24 25  1  0  0  0  0
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M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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    2.6795   -0.4780    3.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1096   -0.8325    3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1035   -0.7546    1.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759    0.4170    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8537    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.3406   -1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5385    1.5144   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.5445   -1.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1657    0.0780   -3.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102403D          

 57 59  0  0  0  0            999 V2000
    3.8111    0.5525    3.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.4780    3.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7875   -1.4644    4.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.1883    3.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0452    0.9659    4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1401   -1.6407    2.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3077    1.5689    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.3124    3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.5044    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.3184    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.2743    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.2955    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.6914    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -0.1929   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    1.2834   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.1377   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.8337   -3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.2715   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -2.0163   -4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.3322   -4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.5021   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -2.5440   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -3.8222   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -3.7369   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -1.9100   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.2958    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -1.9283    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.3125    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.9427   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    1.8941    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    2.3881    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 24  1  0  0  0  0
 24  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
 19 14  1  0  0  0  0
 14 15  1  0  0  0  0
 22  8  1  0  0  0  0
 14 16  1  6  0  0  0
 13 11  1  0  0  0  0
  4  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  2  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  1  0  0  0
 14 13  1  0  0  0  0
 13 42  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 13  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 19  1  0  0  0  0
  8 38  1  6  0  0  0
 20 21  1  0  0  0  0
 11 12  1  0  0  0  0
  8  7  1  0  0  0  0
 24 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 11 40  1  6  0  0  0
 10 39  1  0  0  0  0
 24 56  1  6  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
  2 29  1  6  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5 33  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 18 46  1  0  0  0  0
 12 41  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])[C@]([H])(O[H])[C@@]12[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-11(2)20(25)9-6-13-12(16(20)22)10-14(21)15-18(13,3)7-5-8-19(15,4)17(23)24/h10-11,13-16,21-22,25H,5-9H2,1-4H3,(H,23,24)/t13-,14-,15+,16+,18+,19+,20+/m0/s1

> <INCHI_KEY>
SECUAKPOJHKDJF-DCGFJQNMSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.681844453235854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aR,4bR,7R,8R,10S,10aR)-7,8,10-trihydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.0490375626666664

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.17574060647065

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.287340324703985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.017062059583262

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
94.6153

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,4bR,7R,8R,10S,10aR)-7,8,10-trihydroxy-7-isopropyl-1,4a-dimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.8111    0.5525    3.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.4780    3.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7875   -1.4644    4.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.1883    3.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0452    0.9659    4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.8325    3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.6407    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.7546    1.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759    0.4170    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8537    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.3406   -1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5385    1.5144   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.5445   -1.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1188   -1.1101   -2.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3215   -1.8476   -3.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    0.0780   -3.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6525   -4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.5381   -3.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -2.0640   -2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -3.1321   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -2.4958   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -1.5857   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5369   -2.4809   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    1.1403    2.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0791    1.8889    2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.0511    4.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.1870    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.1959    4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.0422    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -2.3242    4.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -1.8633    5.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.9859    5.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.5689    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.3124    3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.5044    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.3184    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.2743    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.2955    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.6914    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -0.1929   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    1.2834   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.1377   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.8337   -3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.2715   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -2.0163   -4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.3322   -4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.5021   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -2.5440   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -3.8222   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -3.7369   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -1.9100   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.2958    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -1.9283    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.3125    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.9427   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    1.8941    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    2.3881    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 24  1  0
 24  4  1  0
  4  6  1  0
  6  7  1  0
 19 14  1  0
 14 15  1  0
 22  8  1  0
 14 16  1  6
 13 11  1  0
  4  2  1  0
 11 10  1  0
  2  1  1  0
 10  9  2  0
  2  3  1  0
  8  9  1  0
  4  5  1  1
 14 13  1  0
 13 42  1  1
 22 21  1  0
 22 23  1  1
 22 13  1  0
 16 17  2  0
 16 18  1  0
 20 19  1  0
  8 38  1  6
 20 21  1  0
 11 12  1  0
  8  7  1  0
 24 25  1  0
 20 49  1  0
 20 50  1  0
 19 47  1  0
 19 48  1  0
 21 51  1  0
 21 52  1  0
 11 40  1  6
 10 39  1  0
 24 56  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
  2 29  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 18 46  1  0
 12 41  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.811   0.553   3.918  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.680  -0.478   3.770  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.788  -1.464   4.943  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.267   0.188   3.668  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.045   0.966   4.861  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.110  -0.833   3.590  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.140  -1.641   2.293  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.104  -0.755   1.022  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.076   0.417   1.119  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.782   0.854   0.060  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.628   0.341  -1.342  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.539   1.514  -2.139  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.359  -0.545  -1.505  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.119  -1.110  -2.956  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.321  -1.848  -3.584  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.166   0.078  -3.885  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.672   0.653  -4.568  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.427   0.538  -3.850  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.103  -2.064  -2.974  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.056  -3.132  -1.890  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.968  -2.496  -0.509  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.273  -1.586  -0.324  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.537  -2.481  -0.233  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.144   1.140   2.443  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.079   1.889   2.581  0.00  0.00           O+0
HETATM   26  H   UNK     0       4.778   0.051   4.036  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.896   1.187   3.031  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.661   1.196   4.790  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.882  -1.042   2.851  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.126  -2.324   4.806  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.805  -1.863   5.023  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.541  -0.986   5.896  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.308   1.569   4.632  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.855  -0.312   3.668  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.119  -1.504   4.455  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.721  -2.318   2.293  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.031  -2.274   2.311  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.897  -0.296   0.997  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.468   1.691   0.174  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.543  -0.193  -1.614  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.773   1.283  -3.059  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.495   0.138  -1.352  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.497  -2.834  -3.155  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.248  -1.272  -3.509  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.151  -2.016  -4.656  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.415   1.332  -4.425  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.035  -1.502  -2.833  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.194  -2.544  -3.957  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.223  -3.822  -2.054  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.969  -3.737  -1.947  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.882  -1.910  -0.341  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.976  -3.296   0.241  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.417  -1.928   0.109  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.388  -3.313   0.464  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.799  -2.943  -1.182  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.937   1.894   2.462  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.182   2.388   1.750  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3   29                                             
CONECT    3    2   30   31   32                                             
CONECT    4   24    6    2    5                                             
CONECT    5    4   33                                                       
CONECT    6    4    7   34   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8   22    9   38    7                                             
CONECT    9   24   10    8                                                  
CONECT   10   11    9   39                                                  
CONECT   11   13   10   12   40                                             
CONECT   12   11   41                                                       
CONECT   13   11   14   42   22                                             
CONECT   14   19   15   16   13                                             
CONECT   15   14   43   44   45                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   46                                                       
CONECT   19   14   20   47   48                                             
CONECT   20   19   21   49   50                                             
CONECT   21   22   20   51   52                                             
CONECT   22    8   21   23   13                                             
CONECT   23   22   53   54   55                                             
CONECT   24    9    4   25   56                                             
CONECT   25   24   57                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
    3.8111    0.5525    3.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.4780    3.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7875   -1.4644    4.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.1883    3.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0452    0.9659    4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.8325    3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.6407    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.7546    1.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759    0.4170    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8537    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.3406   -1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5385    1.5144   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.5445   -1.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1188   -1.1101   -2.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3215   -1.8476   -3.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    0.0780   -3.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6525   -4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.5381   -3.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -2.0640   -2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -3.1321   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -2.4958   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -1.5857   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5369   -2.4809   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    1.1403    2.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0791    1.8889    2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.0511    4.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.1870    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.1959    4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.0422    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -2.3242    4.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -1.8633    5.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.9859    5.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.5689    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.3124    3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.5044    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.3184    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.2743    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.2955    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.6914    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -0.1929   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    1.2834   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.1377   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.8337   -3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.2715   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -2.0163   -4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.3322   -4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.5021   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -2.5440   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -3.8222   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -3.7369   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -1.9100   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.2958    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -1.9283    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.3125    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.9427   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    1.8941    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    2.3881    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 24  1  0
 24  4  1  0
  4  6  1  0
  6  7  1  0
 19 14  1  0
 14 15  1  0
 22  8  1  0
 14 16  1  6
 13 11  1  0
  4  2  1  0
 11 10  1  0
  2  1  1  0
 10  9  2  0
  2  3  1  0
  8  9  1  0
  4  5  1  1
 14 13  1  0
 13 42  1  1
 22 21  1  0
 22 23  1  1
 22 13  1  0
 16 17  2  0
 16 18  1  0
 20 19  1  0
  8 38  1  6
 20 21  1  0
 11 12  1  0
  8  7  1  0
 24 25  1  0
 20 49  1  0
 20 50  1  0
 19 47  1  0
 19 48  1  0
 21 51  1  0
 21 52  1  0
 11 40  1  6
 10 39  1  0
 24 56  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
  2 29  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 18 46  1  0
 12 41  1  0
 25 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
Aquilarabietate D	Generator

Chemical Formula

C₂₀H₃₂O₅

Average Mass

352.4710 Da

Monoisotopic Mass

352.22497 Da

IUPAC Name

(1R,4aR,4bR,7R,8R,10S,10aR)-7,8,10-trihydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

(1R,4aR,4bR,7R,8R,10S,10aR)-7,8,10-trihydroxy-7-isopropyl-1,4a-dimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])[C@]([H])(O[H])[C@@]12[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H32O5/c1-11(2)20(25)9-6-13-12(16(20)22)10-14(21)15-18(13,3)7-5-8-19(15,4)17(23)24/h10-11,13-16,21-22,25H,5-9H2,1-4H3,(H,23,24)/t13-,14-,15+,16+,18+,19+,20+/m0/s1

InChI Key

SECUAKPOJHKDJF-DCGFJQNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Aquilaria sinensis	JEOL database	Yang, L., et al, J. Nat. Prod. 76, 216 (2013)

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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
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	1.83	ALOGPS
logP	2.05	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.62 m³·mol⁻¹	ChemAxon
Polarizability	38.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29420089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578569

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, L., et al. (2013). Yang, L., et al, J. Nat. Prod. 76, 216 (2013). J. Nat. Prod..

Showing NP-Card for aquilarabietic acid D (NP0043196)

MOL for NP0043196 (aquilarabietic acid D)

3D MOL for NP0043196 (aquilarabietic acid D)

3D SDF for NP0043196 (aquilarabietic acid D)

3D-SDF for NP0043196 (aquilarabietic acid D)

PDB for NP0043196 (aquilarabietic acid D)

3D PDB for NP0043196 (aquilarabietic acid D)

SMILES for NP0043196 (aquilarabietic acid D)

INCHI for NP0043196 (aquilarabietic acid D)

Structure for NP0043196 (aquilarabietic acid D)

3D Structure for NP0043196 (aquilarabietic acid D)