NP-MRD: Showing NP-Card for Maytenoid I (NP0332048)

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Record Information

Version

2.0

Created at

2023-10-31 04:47:26 UTC

Updated at

2024-09-03 04:17:48 UTC

NP-MRD ID

NP0332048

Natural Product DOI

https://doi.org/10.57994/1176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maytenoid I

Description

Maytenoid I belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on Maytenoid I.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312304472D          

 59 63  0  0  1  0            999 V2000
    3.0635    3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0873    3.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0016    4.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    3.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6687    3.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    4.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    2.4094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.6566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6460    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.0815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2451    1.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    0.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0550    0.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2396   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.7482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5059    4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    4.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    1.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -0.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1282   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -2.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8297    1.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    1.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0338    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    3.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    4.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 38  1  0  0  0  0
 27 39  2  0  0  0  0
 22 40  1  6  0  0  0
 22 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 46 41  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 48 53  2  0  0  0  0
 54 46  1  0  0  0  0
 12 54  1  0  0  0  0
 54  2  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
M  END


  Mrv2104 10312304472D          

 59 63  0  0  1  0            999 V2000
    3.0635    3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0873    3.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0016    4.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    3.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6687    3.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    4.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    2.4094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.6566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6460    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.0815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2451    1.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    0.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0550    0.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2396   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.7482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5059    4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    4.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    1.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -0.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1282   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -2.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8297    1.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    1.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0338    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    3.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    4.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 38  1  0  0  0  0
 27 39  2  0  0  0  0
 22 40  1  6  0  0  0
 22 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 46 41  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 48 53  2  0  0  0  0
 54 46  1  0  0  0  0
 12 54  1  0  0  0  0
 54  2  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](OC(=O)C(\C)=C\C)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@]([H])(C)C(=O)O[C@@H]([C@H](O)[C@H](O)[C@@]3(COC(C)=O)[C@H](OC(=O)C(\C)=C\C)[C@@H]2OC(C)=O)[C@]4(C)O)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO16/c1-10-19(3)33(46)54-30-26-28(53-23(7)43)32(56-34(47)20(4)11-2)39(18-51-22(6)42)29(45)27(44)31-38(9,50)40(30,39)57-37(26,8)17-52-36(49)24-13-12-16-41-25(24)15-14-21(5)35(48)55-31/h10-13,16,21,26-32,44-45,50H,14-15,17-18H2,1-9H3/b19-10+,20-11+/t21-,26+,27+,28+,29?,30?,31-,32+,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
FBCRJBKNAPMIJB-APPKQJJRSA-N

> <FORMULA>
C40H51NO16

> <MOLECULAR_WEIGHT>
801.839

> <EXACT_MASS>
801.320784566

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.3485633230595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23-(acetyloxy)-21-[(acetyloxy)methyl]-19,20,26-trihydroxy-3,15,26-trimethyl-22-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.3199763096666643

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195317235717535

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.515391290788697

> <JCHEM_PKA_STRONGEST_BASIC>
2.7173916784302876

> <JCHEM_POLAR_SURFACE_AREA>
240.60999999999993

> <JCHEM_REFRACTIVITY>
193.87670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23-(acetyloxy)-21-[(acetyloxy)methyl]-19,20,26-trihydroxy-3,15,26-trimethyl-22-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  O   UNK     0       5.719   6.093   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.777   4.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.896   5.842   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.736   7.855   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.342   5.886   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.115   7.306   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.723   7.578   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.688   9.315   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.599   4.498   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.421   5.651   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.037   4.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.301   3.092   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.206   1.715   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.821   2.019   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.191   2.183   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.648   1.554   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.341  -0.145   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.963  -1.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.994  -1.593   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.856  -3.294   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.322   3.021   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.374   0.637   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.969   0.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.447  -0.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.313  -0.915   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.022  -0.932   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.502  -0.126   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.457   1.211   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.942   2.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.081   4.398   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.544   5.722   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.225   6.997   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.544   8.800   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.579   7.730   0.000  0.00  0.00           H+0
HETATM   35  N   UNK     0       9.322   3.159   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.474   1.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.989   0.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.304  -0.069   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.835  -2.152   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0       4.568  -0.336   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       4.858   1.005   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.839  -1.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.632  -3.260   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.485  -4.757   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.163  -4.567   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.231   2.485   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.149   2.190   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.155   1.677   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.926   2.798   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.742   4.267   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.674   3.084   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.795   4.315   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.461  -0.252   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.947   3.412   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.663   4.991   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.184   6.587   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.720   7.691   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.320   7.983   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.204   9.276   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7                                                            
CONECT    9    5   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   54                                             
CONECT   13   12   23                                                       
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   14   23   40   41                                             
CONECT   23   22   13   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    7   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   28                                                       
CONECT   39   27                                                            
CONECT   40   22                                                            
CONECT   41   22   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   46   12    2   55                                             
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₁NO₁₆

Average Mass

801.8390 Da

Monoisotopic Mass

801.32078 Da

IUPAC Name

(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23-(acetyloxy)-21-[(acetyloxy)methyl]-19,20,26-trihydroxy-3,15,26-trimethyl-22-{[(2E)-2-methylbut-2-enoyl]oxy}-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](OC(=O)C(\C)=C\C)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@]([H])(C)C(=O)O[C@@H]([C@H](O)[C@H](O)[C@@]3(COC(C)=O)[C@H](OC(=O)C(\C)=C\C)[C@@H]2OC(C)=O)[C@]4(C)O)N=CC=C1

InChI Identifier

InChI=1S/C40H51NO16/c1-10-19(3)33(46)54-30-26-28(53-23(7)43)32(56-34(47)20(4)11-2)39(18-51-22(6)42)29(45)27(44)31-38(9,50)40(30,39)57-37(26,8)17-52-36(49)24-13-12-16-41-25(24)15-14-21(5)35(48)55-31/h10-13,16,21,26-32,44-45,50H,14-15,17-18H2,1-9H3/b19-10+,20-11+/t21-,26+,27+,28+,29?,30?,31-,32+,37-,38-,39-,40-/m0/s1

InChI Key

FBCRJBKNAPMIJB-APPKQJJRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Terpene lactone
Farsesane sesquiterpenoid
Sesquiterpenoid
Elemane sesquiterpenoid
Agarofuran
Pyridine carboxylic acid
Polyhalopyridine
2-halopyridine
Methylpyridine
Hydroxypyridine
Oxepane
Fatty acid ester
Fatty acyl
Pyridine
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Aldimine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
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	2.32	ChemAxon
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	240.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.88 m³·mol⁻¹	ChemAxon
Polarizability	81.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.3c00504

Showing NP-Card for Maytenoid I (NP0332048)

MOL for NP0332048 (Maytenoid I)

3D MOL for NP0332048 (Maytenoid I)

3D SDF for NP0332048 (Maytenoid I)

3D-SDF for NP0332048 (Maytenoid I)

PDB for NP0332048 (Maytenoid I)

3D PDB for NP0332048 (Maytenoid I)

SMILES for NP0332048 (Maytenoid I)

INCHI for NP0332048 (Maytenoid I)

Structure for NP0332048 (Maytenoid I)

3D Structure for NP0332048 (Maytenoid I)