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(D-Asp3, (Z)-Dhb7)microcystin-HtyR

PubChem CID: 21635773

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Compound Synonyms [D-Asp3,(Z)-Dhb7]MC-HtyR, [D-Asp3, (Z)-Dhb7]microcystin-HtyR, (D-Asp3, (Z)-Dhb7)microcystin-HtyR, (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid, (2Z,5R,8S,11R,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-2-ethylidene-8-(2-(4-hydroxyphenyl)ethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid, (5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8-(2-(4-hydroxyphenyl)ethyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate, (5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8-[2-(4-hydroxyphenyl)ethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate, CHEBI:199553, DTXSID201047803, [D-Asp3, (Z)- Dhb7]microcystin-HtyR, NS00114576
Topological Polar Surface Area 372.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 2100.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C52H72N10O13
Prediction Swissadme 0.0
Inchi Key VRSPDCJDWOZKSK-ZWNPEXSNSA-N
Fcsp3 0.4615384615384615
Logs -2.681
Rotatable Bond Count 16.0
Logd 0.313
Compound Name (D-Asp3, (Z)-Dhb7)microcystin-HtyR
Prediction Hob Swissadme 0.0
Exact Mass 1044.53
Formal Charge 0.0
Monoisotopic Mass 1044.53
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 1045.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 3.0
Esol -8.283971000000001
Inchi InChI=1S/C52H72N10O13/c1-7-36-47(68)56-32(5)46(67)60-39(22-18-33-16-19-35(63)20-17-33)49(70)62-41(51(73)74)28-44(65)58-38(14-11-25-55-52(53)54)48(69)59-37(31(4)45(66)61-40(50(71)72)23-24-43(64)57-36)21-15-29(2)26-30(3)42(75-6)27-34-12-9-8-10-13-34/h7-10,12-13,15-17,19-21,26,30-32,37-42,63H,11,14,18,22-25,27-28H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+,36-7-/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
Smiles C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O)CCC3=CC=C(C=C3)O)C
Nring 3.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients
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