NP-MRD: Showing NP-Card for Carbazomycin C (NP0021158)

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Record Information

Version

2.0

Created at

2021-01-06 06:27:03 UTC

Updated at

2021-07-15 17:35:36 UTC

NP-MRD ID

NP0021158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbazomycin C

Provided By

NPAtlas

Description

Carbazomycin C is found in Streptomyces abikoensis and Streptomyces ehimensis. Carbazomycin C was first documented in 1987 (PMID: 3570964). Based on a literature review very few articles have been published on 3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120413D          

 37 39  0  0  0  0            999 V2000
    5.9267   -1.2262   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6195   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.6495   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6625   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.6080    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    1.2409    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.9226    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.1012    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.3371    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7209    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    0.3024    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.5830    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.9759    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.9738   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.3336   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.2154   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.4760   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1877    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.0716   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.0333   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4661   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948   -2.0694   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -0.7198    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.9157   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.6276    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    2.9589    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    2.7933    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.1345    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    3.3632   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    1.5058   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -0.2163    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    0.7957    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -2.5443   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.5383   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -3.2656   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -2.9374   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.0537   -0.4863 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  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  3  1  0  0  0  0
 19  6  1  0  0  0  0
 18  8  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.9267   -1.2262   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6195   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.6495   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6625   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.6080    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    1.2409    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.9226    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.1012    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.3371    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7209    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    0.3024    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.5830    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.9759    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.9738   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.3336   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.2154   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.4760   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1877    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.0716   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.0333   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4661   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948   -2.0694   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -0.7198    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.9157   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.6276    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    2.9589    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    2.7933    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.1345    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    3.3632   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    1.5058   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -0.2163    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    0.7957    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -2.5443   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.5383   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -3.2656   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -2.9374   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.0537   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 18  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
M  END


  Mrv1652306242120413D          

 37 39  0  0  0  0            999 V2000
    5.9267   -1.2262   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6195   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.6495   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6625   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.6080    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    1.2409    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.9226    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.1012    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.3371    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7209    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    0.3024    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.5830    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.9759    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.9738   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.3336   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.2154   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.4760   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1877    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.0716   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.0333   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4661   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948   -2.0694   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -0.7198    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.9157   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.6276    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    2.9589    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    2.7933    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.1345    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    3.3632   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    1.5058   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -0.2163    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    0.7957    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -2.5443   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.5383   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -3.2656   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -2.9374   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.0537   -0.4863 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  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  3  1  0  0  0  0
 19  6  1  0  0  0  0
 18  8  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C([H])C(OC([H])([H])[H])=C([H])C([H])=C3N([H])C2=C(C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c1-8-9(2)16(20-4)15(18)13-11-7-10(19-3)5-6-12(11)17-14(8)13/h5-7,17-18H,1-4H3

> <INCHI_KEY>
MKNADQBPZINGKC-UHFFFAOYSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.316

> <EXACT_MASS>
271.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.553646748982267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.4988206149999996

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.80495623369546

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.03223525913606

> <JCHEM_PKA_STRONGEST_BASIC>
-4.555861101397216

> <JCHEM_POLAR_SURFACE_AREA>
54.480000000000004

> <JCHEM_REFRACTIVITY>
78.4619

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.9267   -1.2262   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6195   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.6495   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6625   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.6080    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    1.2409    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.9226    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.1012    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.3371    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7209    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    0.3024    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.5830    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.9759    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.9738   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.3336   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.2154   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.4760   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1877    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.0716   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.0333   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4661   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948   -2.0694   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -0.7198    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.9157   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.6276    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    2.9589    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    2.7933    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.1345    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    3.3632   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    1.5058   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -0.2163    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    0.7957    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -2.5443   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.5383   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -3.2656   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -2.9374   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.0537   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 18  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  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  C   UNK     0       5.927  -1.226  -0.588  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.565  -1.619  -0.575  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.605  -0.650  -0.298  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.927   0.663  -0.039  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.977   1.608   0.232  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   1.241   0.248  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.518   1.923   0.476  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.534   1.101   0.374  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.899   1.337   0.523  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.313   2.721   0.850  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.765   0.302   0.362  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.222   0.583   0.527  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.384  -0.976   0.060  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.319  -1.974  -0.087  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.955  -2.334  -1.274  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.999  -1.215  -0.090  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.651  -2.476  -0.386  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.097  -0.188   0.066  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.304  -0.072  -0.009  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.256  -1.033  -0.284  0.00  0.00           C+0
HETATM   21  H   UNK     0       6.037  -0.466  -1.397  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.595  -2.069  -0.798  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.172  -0.720   0.384  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.999   0.916  -0.062  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.228   2.628   0.433  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.495   2.959   0.700  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.357   2.793   1.175  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.677   3.135   1.661  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.149   3.363  -0.059  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.417   1.506  -0.090  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.841  -0.216   0.114  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.499   0.796   1.569  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.020  -2.544  -1.044  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.841  -1.538  -2.039  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.481  -3.266  -1.646  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.145  -2.937  -0.542  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.019  -2.054  -0.486  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   27   28   29                                             
CONECT   11    9   12   13                                                  
CONECT   12   11   30   31   32                                             
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   33   34   35                                             
CONECT   16   13   17   18                                                  
CONECT   17   16   36                                                       
CONECT   18   16   19    8                                                  
CONECT   19   18   20    6                                                  
CONECT   20   19    3   37                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    7                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   15                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   20                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

RDKit          3D

37 39  0  0  0  0  0  0  0  0999 V2000
    5.9267   -1.2262   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6195   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.6495   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6625   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.6080    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    1.2409    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.9226    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.1012    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.3371    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7209    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    0.3024    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.5830    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.9759    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.9738   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.3336   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.2154   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.4760   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1877    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.0716   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.0333   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4661   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948   -2.0694   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -0.7198    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.9157   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.6276    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    2.9589    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    2.7933    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.1345    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    3.3632   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    1.5058   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -0.2163    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    0.7957    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -2.5443   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.5383   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -3.2656   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -2.9374   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.0537   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 18  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-Hydroxy-3,6-dimethoxy-1,2-dimethylcarbazole	MeSH
Carbazomycin C	MeSH

Chemical Formula

C₁₆H₁₇NO₃

Average Mass

271.3160 Da

Monoisotopic Mass

271.12084 Da

IUPAC Name

3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-ol

Traditional Name

3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC3=C2C(O)=C(OC)C(C)=C3C)C=C1

InChI Identifier

InChI=1S/C16H17NO3/c1-8-9(2)16(20-4)15(18)13-11-7-10(19-3)5-6-12(11)17-14(8)13/h5-7,17-18H,1-4H3

InChI Key

MKNADQBPZINGKC-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 abikoensis	LOTUS Database	35616633
Streptomyces ehimensis	NPAtlas	3570964

Species Where Detected

Species Name	Source	Reference
Streptomyces ehimensis H 1051-MY 10	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydroxyindole
Indole
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Pyrrole
Ether
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.52	ALOGPS
logP	3.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.46 m³·mol⁻¹	ChemAxon
Polarizability	30.55 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

NPAtlas ID

NPA016302

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017840

Chemspider ID

168961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

194755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Naid T, Kitahara T, Kaneda M, Nakamura S: Carbazomycins C, D, E and F, minor components of the carbazomycin complex. J Antibiot (Tokyo). 1987 Feb;40(2):157-64. doi: 10.7164/antibiotics.40.157. [PubMed:3570964 ]

Showing NP-Card for Carbazomycin C (NP0021158)

MOL for NP0021158 (Carbazomycin C)

3D MOL for NP0021158 (Carbazomycin C)

3D SDF for NP0021158 (Carbazomycin C)

3D-SDF for NP0021158 (Carbazomycin C)

PDB for NP0021158 (Carbazomycin C)

3D PDB for NP0021158 (Carbazomycin C)

SMILES for NP0021158 (Carbazomycin C)

INCHI for NP0021158 (Carbazomycin C)

Structure for NP0021158 (Carbazomycin C)

3D Structure for NP0021158 (Carbazomycin C)