Showing NP-Card for (+)-jasplakinolide W (NP0035805)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:08:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035805 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-jasplakinolide W | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-jasplakinolide W is found in Jaspis splendens. It was first documented in 2011 (Watts, K. R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035805 ((+)-jasplakinolide W)Mrv1652306202121083D 91 94 0 0 0 0 999 V2000 3.2210 6.1955 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 5.6096 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 5.5742 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 5.1242 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9488 6.1567 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 3.6947 0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0467 3.4276 2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4243 3.5757 2.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 2.0442 2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 1.7517 3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 2.5071 4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 0.3968 3.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -0.5625 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 -1.8132 3.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -1.9495 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -3.1289 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -4.1634 3.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -5.3412 4.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -4.0272 4.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -5.0488 4.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -2.8639 3.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -0.4452 1.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -1.3227 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -2.2562 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -1.0478 -0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1722 -1.8668 -0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4258 -1.0579 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.3591 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.1982 2.2565 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 0.2110 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -0.0859 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 0.2773 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -0.1697 -3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.9504 -4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.3118 -3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -0.8733 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.2748 -2.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.6011 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -0.3056 -3.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.5837 -4.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 1.1620 -2.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6216 1.7594 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 1.9453 -3.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 3.1312 -4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 3.7507 -5.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 3.6054 -2.8409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7785 3.1058 -3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 5.1288 -2.6648 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5959 6.5259 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 7.0660 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 5.4628 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 5.9632 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 5.1129 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 7.1321 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 5.8500 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 6.2965 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 3.3748 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 3.0013 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 4.0860 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 3.0311 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 4.6240 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.1596 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 0.2151 4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -1.1430 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 -3.2180 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 -5.3069 4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -5.7514 4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -2.7843 3.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 0.3947 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.0091 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -2.7515 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.2609 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 0.7608 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 0.8871 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.0984 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -1.2851 -5.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.9270 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -2.5831 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -3.3699 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -2.8582 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.1937 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.8325 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 1.6343 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.2788 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 1.6273 -4.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 3.1517 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 3.2036 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 2.0496 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 3.6598 -3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 5.4477 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.6381 -3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 2 0 0 0 0 36 31 2 0 0 0 0 35 34 2 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 39 37 1 0 0 0 0 37 25 1 0 0 0 0 25 23 1 0 0 0 0 1 2 1 0 0 0 0 36 35 1 0 0 0 0 23 24 2 0 0 0 0 34 33 1 0 0 0 0 23 22 1 0 0 0 0 33 32 2 0 0 0 0 11 10 2 0 0 0 0 2 48 1 0 0 0 0 22 13 1 0 0 0 0 48 46 1 0 0 0 0 10 12 1 0 0 0 0 13 12 2 0 0 0 0 9 10 1 0 0 0 0 46 44 1 0 0 0 0 13 14 1 0 0 0 0 31 30 1 0 0 0 0 7 8 1 0 0 0 0 30 28 1 0 0 0 0 4 5 1 0 0 0 0 28 27 2 0 0 0 0 46 47 1 0 0 0 0 25 26 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 9 7 1 0 0 0 0 15 16 1 0 0 0 0 45 44 2 0 0 0 0 16 17 2 0 0 0 0 27 36 1 0 0 0 0 17 19 1 0 0 0 0 32 31 1 0 0 0 0 19 21 2 0 0 0 0 21 14 1 0 0 0 0 27 26 1 0 0 0 0 17 18 1 0 0 0 0 6 4 1 0 0 0 0 37 38 1 0 0 0 0 44 43 1 0 0 0 0 41 42 1 0 0 0 0 43 41 1 0 0 0 0 28 29 1 0 0 0 0 41 39 1 0 0 0 0 19 20 1 0 0 0 0 35 77 1 0 0 0 0 34 76 1 0 0 0 0 33 75 1 0 0 0 0 32 74 1 0 0 0 0 30 73 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 4 53 1 6 0 0 0 3 52 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 46 86 1 1 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 1 0 0 0 43 85 1 0 0 0 0 41 81 1 1 0 0 0 25 70 1 6 0 0 0 22 69 1 0 0 0 0 12 63 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 21 68 1 0 0 0 0 18 66 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 20 67 1 0 0 0 0 M END 3D MOL for NP0035805 ((+)-jasplakinolide W)RDKit 3D 91 94 0 0 0 0 0 0 0 0999 V2000 3.2210 6.1955 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 5.6096 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 5.5742 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 5.1242 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9488 6.1567 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 3.6947 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 3.4276 2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4243 3.5757 2.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 2.0442 2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 1.7517 3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 2.5071 4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 0.3968 3.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -0.5625 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 -1.8132 3.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -1.9495 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -3.1289 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -4.1634 3.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -5.3412 4.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -4.0272 4.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -5.0488 4.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -2.8639 3.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -0.4452 1.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -1.3227 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -2.2562 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -1.0478 -0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1722 -1.8668 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -1.0579 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.3591 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.1982 2.2565 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 0.2110 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -0.0859 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 0.2773 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -0.1697 -3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.9504 -4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.3118 -3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -0.8733 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.2748 -2.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.6011 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -0.3056 -3.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.5837 -4.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 1.1620 -2.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6216 1.7594 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 1.9453 -3.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 3.1312 -4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 3.7507 -5.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 3.6054 -2.8409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7785 3.1058 -3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 5.1288 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 6.5259 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 7.0660 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 5.4628 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 5.9632 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 5.1129 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 7.1321 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 5.8500 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 6.2965 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 3.3748 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 3.0013 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 4.0860 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 3.0311 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 4.6240 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.1596 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 0.2151 4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -1.1430 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 -3.2180 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 -5.3069 4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -5.7514 4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -2.7843 3.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 0.3947 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.0091 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -2.7515 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.2609 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 0.7608 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 0.8871 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.0984 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -1.2851 -5.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.9270 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -2.5831 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -3.3699 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -2.8582 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.1937 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.8325 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 1.6343 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.2788 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 1.6273 -4.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 3.1517 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 3.2036 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 2.0496 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 3.6598 -3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 5.4477 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.6381 -3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 2 0 36 31 2 0 35 34 2 0 4 3 1 0 3 2 2 0 39 37 1 0 37 25 1 0 25 23 1 0 1 2 1 0 36 35 1 0 23 24 2 0 34 33 1 0 23 22 1 0 33 32 2 0 11 10 2 0 2 48 1 0 22 13 1 0 48 46 1 0 10 12 1 0 13 12 2 0 9 10 1 0 46 44 1 0 13 14 1 0 31 30 1 0 7 8 1 0 30 28 1 0 4 5 1 0 28 27 2 0 46 47 1 0 25 26 1 0 6 7 1 0 14 15 2 0 9 7 1 0 15 16 1 0 45 44 2 0 16 17 2 0 27 36 1 0 17 19 1 0 32 31 1 0 19 21 2 0 21 14 1 0 27 26 1 0 17 18 1 0 6 4 1 0 37 38 1 0 44 43 1 0 41 42 1 0 43 41 1 0 28 29 1 0 41 39 1 0 19 20 1 0 35 77 1 0 34 76 1 0 33 75 1 0 32 74 1 0 30 73 1 0 26 71 1 0 26 72 1 0 4 53 1 6 3 52 1 0 1 49 1 0 1 50 1 0 1 51 1 0 48 90 1 0 48 91 1 0 46 86 1 1 6 57 1 0 6 58 1 0 7 59 1 1 43 85 1 0 41 81 1 1 25 70 1 6 22 69 1 0 12 63 1 0 8 60 1 0 8 61 1 0 8 62 1 0 5 54 1 0 5 55 1 0 5 56 1 0 47 87 1 0 47 88 1 0 47 89 1 0 15 64 1 0 16 65 1 0 21 68 1 0 18 66 1 0 38 78 1 0 38 79 1 0 38 80 1 0 42 82 1 0 42 83 1 0 42 84 1 0 20 67 1 0 M END 3D SDF for NP0035805 ((+)-jasplakinolide W)Mrv1652306202121083D 91 94 0 0 0 0 999 V2000 3.2210 6.1955 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 5.6096 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 5.5742 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 5.1242 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9488 6.1567 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 3.6947 0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0467 3.4276 2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4243 3.5757 2.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 2.0442 2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 1.7517 3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 2.5071 4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 0.3968 3.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -0.5625 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 -1.8132 3.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -1.9495 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -3.1289 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -4.1634 3.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -5.3412 4.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -4.0272 4.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -5.0488 4.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -2.8639 3.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -0.4452 1.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -1.3227 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -2.2562 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -1.0478 -0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1722 -1.8668 -0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4258 -1.0579 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.3591 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.1982 2.2565 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 0.2110 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -0.0859 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 0.2773 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -0.1697 -3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.9504 -4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.3118 -3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -0.8733 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.2748 -2.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.6011 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -0.3056 -3.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.5837 -4.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 1.1620 -2.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6216 1.7594 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 1.9453 -3.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 3.1312 -4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 3.7507 -5.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 3.6054 -2.8409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7785 3.1058 -3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 5.1288 -2.6648 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5959 6.5259 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 7.0660 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 5.4628 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 5.9632 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 5.1129 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 7.1321 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 5.8500 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 6.2965 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 3.3748 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 3.0013 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 4.0860 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 3.0311 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 4.6240 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.1596 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 0.2151 4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -1.1430 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 -3.2180 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 -5.3069 4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -5.7514 4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -2.7843 3.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 0.3947 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.0091 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -2.7515 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.2609 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 0.7608 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 0.8871 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.0984 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -1.2851 -5.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.9270 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -2.5831 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -3.3699 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -2.8582 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.1937 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.8325 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 1.6343 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.2788 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 1.6273 -4.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 3.1517 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 3.2036 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 2.0496 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 3.6598 -3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 5.4477 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.6381 -3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 2 0 0 0 0 36 31 2 0 0 0 0 35 34 2 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 39 37 1 0 0 0 0 37 25 1 0 0 0 0 25 23 1 0 0 0 0 1 2 1 0 0 0 0 36 35 1 0 0 0 0 23 24 2 0 0 0 0 34 33 1 0 0 0 0 23 22 1 0 0 0 0 33 32 2 0 0 0 0 11 10 2 0 0 0 0 2 48 1 0 0 0 0 22 13 1 0 0 0 0 48 46 1 0 0 0 0 10 12 1 0 0 0 0 13 12 2 0 0 0 0 9 10 1 0 0 0 0 46 44 1 0 0 0 0 13 14 1 0 0 0 0 31 30 1 0 0 0 0 7 8 1 0 0 0 0 30 28 1 0 0 0 0 4 5 1 0 0 0 0 28 27 2 0 0 0 0 46 47 1 0 0 0 0 25 26 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 9 7 1 0 0 0 0 15 16 1 0 0 0 0 45 44 2 0 0 0 0 16 17 2 0 0 0 0 27 36 1 0 0 0 0 17 19 1 0 0 0 0 32 31 1 0 0 0 0 19 21 2 0 0 0 0 21 14 1 0 0 0 0 27 26 1 0 0 0 0 17 18 1 0 0 0 0 6 4 1 0 0 0 0 37 38 1 0 0 0 0 44 43 1 0 0 0 0 41 42 1 0 0 0 0 43 41 1 0 0 0 0 28 29 1 0 0 0 0 41 39 1 0 0 0 0 19 20 1 0 0 0 0 35 77 1 0 0 0 0 34 76 1 0 0 0 0 33 75 1 0 0 0 0 32 74 1 0 0 0 0 30 73 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 4 53 1 6 0 0 0 3 52 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 46 86 1 1 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 1 0 0 0 43 85 1 0 0 0 0 41 81 1 1 0 0 0 25 70 1 6 0 0 0 22 69 1 0 0 0 0 12 63 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 21 68 1 0 0 0 0 18 66 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 20 67 1 0 0 0 0 M END > <DATABASE_ID> NP0035805 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])/C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N\1[H])C([H])([H])C1=C(Br)N([H])C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H43BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,18,20-23,29,39,42-43H,14-15,17H2,1-6H3,(H,38,45)(H,40,46)/b19-13-,28-18-/t20-,21-,22-,23-,29+/m0/s1 > <INCHI_KEY> QIXWTNQUYUZIHF-RKOWKWEJSA-N > <FORMULA> C36H43BrN4O7 > <MOLECULAR_WEIGHT> 723.665 > <EXACT_MASS> 722.231513 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 71.94713222960623 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-3,15-diene-2,6,9,12-tetrone > <ALOGPS_LOGP> 4.98 > <JCHEM_LOGP> 4.844433987333332 > <ALOGPS_LOGS> -5.61 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.239003373477251 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.124583891115721 > <JCHEM_PKA_STRONGEST_BASIC> -1.0428282712448973 > <JCHEM_POLAR_SURFACE_AREA> 161.06 > <JCHEM_REFRACTIVITY> 187.62600000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.78e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-3,15-diene-2,6,9,12-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035805 ((+)-jasplakinolide W)RDKit 3D 91 94 0 0 0 0 0 0 0 0999 V2000 3.2210 6.1955 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 5.6096 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 5.5742 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 5.1242 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9488 6.1567 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 3.6947 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 3.4276 2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4243 3.5757 2.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 2.0442 2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 1.7517 3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 2.5071 4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 0.3968 3.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -0.5625 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 -1.8132 3.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -1.9495 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -3.1289 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -4.1634 3.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -5.3412 4.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -4.0272 4.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -5.0488 4.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -2.8639 3.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -0.4452 1.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -1.3227 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -2.2562 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -1.0478 -0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1722 -1.8668 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -1.0579 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.3591 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.1982 2.2565 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 0.2110 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -0.0859 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 0.2773 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -0.1697 -3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.9504 -4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.3118 -3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -0.8733 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.2748 -2.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.6011 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -0.3056 -3.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.5837 -4.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 1.1620 -2.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6216 1.7594 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 1.9453 -3.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 3.1312 -4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 3.7507 -5.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 3.6054 -2.8409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7785 3.1058 -3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 5.1288 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 6.5259 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 7.0660 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 5.4628 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 5.9632 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 5.1129 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 7.1321 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 5.8500 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 6.2965 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 3.3748 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 3.0013 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 4.0860 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 3.0311 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 4.6240 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.1596 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 0.2151 4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -1.1430 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 -3.2180 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 -5.3069 4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -5.7514 4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -2.7843 3.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 0.3947 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.0091 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -2.7515 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.2609 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 0.7608 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 0.8871 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.0984 -4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -1.2851 -5.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.9270 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -2.5831 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -3.3699 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -2.8582 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.1937 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.8325 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 1.6343 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.2788 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 1.6273 -4.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 3.1517 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 3.2036 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 2.0496 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 3.6598 -3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 5.4477 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.6381 -3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 2 0 36 31 2 0 35 34 2 0 4 3 1 0 3 2 2 0 39 37 1 0 37 25 1 0 25 23 1 0 1 2 1 0 36 35 1 0 23 24 2 0 34 33 1 0 23 22 1 0 33 32 2 0 11 10 2 0 2 48 1 0 22 13 1 0 48 46 1 0 10 12 1 0 13 12 2 0 9 10 1 0 46 44 1 0 13 14 1 0 31 30 1 0 7 8 1 0 30 28 1 0 4 5 1 0 28 27 2 0 46 47 1 0 25 26 1 0 6 7 1 0 14 15 2 0 9 7 1 0 15 16 1 0 45 44 2 0 16 17 2 0 27 36 1 0 17 19 1 0 32 31 1 0 19 21 2 0 21 14 1 0 27 26 1 0 17 18 1 0 6 4 1 0 37 38 1 0 44 43 1 0 41 42 1 0 43 41 1 0 28 29 1 0 41 39 1 0 19 20 1 0 35 77 1 0 34 76 1 0 33 75 1 0 32 74 1 0 30 73 1 0 26 71 1 0 26 72 1 0 4 53 1 6 3 52 1 0 1 49 1 0 1 50 1 0 1 51 1 0 48 90 1 0 48 91 1 0 46 86 1 1 6 57 1 0 6 58 1 0 7 59 1 1 43 85 1 0 41 81 1 1 25 70 1 6 22 69 1 0 12 63 1 0 8 60 1 0 8 61 1 0 8 62 1 0 5 54 1 0 5 55 1 0 5 56 1 0 47 87 1 0 47 88 1 0 47 89 1 0 15 64 1 0 16 65 1 0 21 68 1 0 18 66 1 0 38 78 1 0 38 79 1 0 38 80 1 0 42 82 1 0 42 83 1 0 42 84 1 0 20 67 1 0 M END PDB for NP0035805 ((+)-jasplakinolide W)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.221 6.196 -1.430 0.00 0.00 C+0 HETATM 2 C UNK 0 1.833 5.610 -1.340 0.00 0.00 C+0 HETATM 3 C UNK 0 1.189 5.574 -0.153 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.230 5.124 0.121 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.949 6.157 0.994 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.350 3.695 0.686 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.047 3.428 2.166 0.00 0.00 C+0 HETATM 8 C UNK 0 1.424 3.576 2.527 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.442 2.044 2.383 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.912 1.752 3.622 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.913 2.507 4.582 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.495 0.397 3.700 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.576 -0.563 2.759 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.245 -1.813 3.162 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.639 -1.950 3.040 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.276 -3.129 3.439 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.513 -4.163 3.968 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.076 -5.341 4.375 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.133 -4.027 4.098 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.395 -5.049 4.625 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.490 -2.864 3.701 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.012 -0.445 1.504 0.00 0.00 N+0 HETATM 23 C UNK 0 -1.139 -1.323 0.427 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.933 -2.256 0.365 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.103 -1.048 -0.693 0.00 0.00 C+0 HETATM 26 C UNK 0 1.172 -1.867 -0.384 0.00 0.00 C+0 HETATM 27 C UNK 0 2.426 -1.058 -0.553 0.00 0.00 C+0 HETATM 28 C UNK 0 3.116 -0.359 0.415 0.00 0.00 C+0 HETATM 29 Br UNK 0 2.670 -0.198 2.256 0.00 0.00 Br+0 HETATM 30 N UNK 0 4.220 0.211 -0.149 0.00 0.00 N+0 HETATM 31 C UNK 0 4.269 -0.086 -1.490 0.00 0.00 C+0 HETATM 32 C UNK 0 5.212 0.277 -2.459 0.00 0.00 C+0 HETATM 33 C UNK 0 5.000 -0.170 -3.766 0.00 0.00 C+0 HETATM 34 C UNK 0 3.893 -0.950 -4.087 0.00 0.00 C+0 HETATM 35 C UNK 0 2.965 -1.312 -3.103 0.00 0.00 C+0 HETATM 36 C UNK 0 3.152 -0.873 -1.776 0.00 0.00 C+0 HETATM 37 N UNK 0 -0.614 -1.275 -2.077 0.00 0.00 N+0 HETATM 38 C UNK 0 -1.135 -2.601 -2.401 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.737 -0.306 -3.076 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.159 -0.584 -4.204 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.413 1.162 -2.731 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.622 1.759 -2.011 0.00 0.00 C+0 HETATM 43 N UNK 0 -0.145 1.945 -3.938 0.00 0.00 N+0 HETATM 44 C UNK 0 0.531 3.131 -4.040 0.00 0.00 C+0 HETATM 45 O UNK 0 0.512 3.751 -5.103 0.00 0.00 O+0 HETATM 46 C UNK 0 1.347 3.605 -2.841 0.00 0.00 C+0 HETATM 47 C UNK 0 2.779 3.106 -3.025 0.00 0.00 C+0 HETATM 48 C UNK 0 1.254 5.129 -2.665 0.00 0.00 C+0 HETATM 49 H UNK 0 3.596 6.526 -0.455 0.00 0.00 H+0 HETATM 50 H UNK 0 3.219 7.066 -2.094 0.00 0.00 H+0 HETATM 51 H UNK 0 3.931 5.463 -1.822 0.00 0.00 H+0 HETATM 52 H UNK 0 1.720 5.963 0.716 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.773 5.113 -0.832 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.980 7.132 0.495 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.983 5.850 1.186 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.450 6.297 1.959 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.389 3.375 0.520 0.00 0.00 H+0 HETATM 58 H UNK 0 0.248 3.001 0.084 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.662 4.086 2.789 0.00 0.00 H+0 HETATM 60 H UNK 0 2.060 3.031 1.821 0.00 0.00 H+0 HETATM 61 H UNK 0 1.731 4.624 2.537 0.00 0.00 H+0 HETATM 62 H UNK 0 1.628 3.160 3.519 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.927 0.215 4.683 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.230 -1.143 2.612 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.351 -3.218 3.324 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.026 -5.307 4.169 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.050 -5.751 4.811 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.412 -2.784 3.808 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.454 0.395 1.366 0.00 0.00 H+0 HETATM 70 H UNK 0 0.147 0.009 -0.595 0.00 0.00 H+0 HETATM 71 H UNK 0 1.247 -2.752 -1.026 0.00 0.00 H+0 HETATM 72 H UNK 0 1.144 -2.261 0.640 0.00 0.00 H+0 HETATM 73 H UNK 0 4.906 0.761 0.348 0.00 0.00 H+0 HETATM 74 H UNK 0 6.076 0.887 -2.215 0.00 0.00 H+0 HETATM 75 H UNK 0 5.710 0.098 -4.545 0.00 0.00 H+0 HETATM 76 H UNK 0 3.745 -1.285 -5.111 0.00 0.00 H+0 HETATM 77 H UNK 0 2.110 -1.927 -3.372 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.222 -2.583 -2.279 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.707 -3.370 -1.754 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.909 -2.858 -3.440 0.00 0.00 H+0 HETATM 81 H UNK 0 0.488 1.194 -2.121 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.496 2.833 -1.843 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.533 1.634 -2.609 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.800 1.279 -1.046 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.594 1.627 -4.793 0.00 0.00 H+0 HETATM 86 H UNK 0 0.951 3.152 -1.935 0.00 0.00 H+0 HETATM 87 H UNK 0 3.355 3.204 -2.101 0.00 0.00 H+0 HETATM 88 H UNK 0 2.787 2.050 -3.310 0.00 0.00 H+0 HETATM 89 H UNK 0 3.295 3.660 -3.816 0.00 0.00 H+0 HETATM 90 H UNK 0 0.208 5.448 -2.744 0.00 0.00 H+0 HETATM 91 H UNK 0 1.760 5.638 -3.496 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 3 1 48 CONECT 3 4 2 52 CONECT 4 3 5 6 53 CONECT 5 4 54 55 56 CONECT 6 7 4 57 58 CONECT 7 8 6 9 59 CONECT 8 7 60 61 62 CONECT 9 10 7 CONECT 10 11 12 9 CONECT 11 10 CONECT 12 10 13 63 CONECT 13 22 12 14 CONECT 14 13 15 21 CONECT 15 14 16 64 CONECT 16 15 17 65 CONECT 17 16 19 18 CONECT 18 17 66 CONECT 19 17 21 20 CONECT 20 19 67 CONECT 21 19 14 68 CONECT 22 23 13 69 CONECT 23 25 24 22 CONECT 24 23 CONECT 25 37 23 26 70 CONECT 26 25 27 71 72 CONECT 27 28 36 26 CONECT 28 30 27 29 CONECT 29 28 CONECT 30 31 28 73 CONECT 31 36 30 32 CONECT 32 33 31 74 CONECT 33 34 32 75 CONECT 34 35 33 76 CONECT 35 34 36 77 CONECT 36 31 35 27 CONECT 37 39 25 38 CONECT 38 37 78 79 80 CONECT 39 40 37 41 CONECT 40 39 CONECT 41 42 43 39 81 CONECT 42 41 82 83 84 CONECT 43 44 41 85 CONECT 44 46 45 43 CONECT 45 44 CONECT 46 48 44 47 86 CONECT 47 46 87 88 89 CONECT 48 2 46 90 91 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 3 CONECT 53 4 CONECT 54 5 CONECT 55 5 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 7 CONECT 60 8 CONECT 61 8 CONECT 62 8 CONECT 63 12 CONECT 64 15 CONECT 65 16 CONECT 66 18 CONECT 67 20 CONECT 68 21 CONECT 69 22 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 30 CONECT 74 32 CONECT 75 33 CONECT 76 34 CONECT 77 35 CONECT 78 38 CONECT 79 38 CONECT 80 38 CONECT 81 41 CONECT 82 42 CONECT 83 42 CONECT 84 42 CONECT 85 43 CONECT 86 46 CONECT 87 47 CONECT 88 47 CONECT 89 47 CONECT 90 48 CONECT 91 48 MASTER 0 0 0 0 0 0 0 0 91 0 188 0 END SMILES for NP0035805 ((+)-jasplakinolide W)[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])/C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N\1[H])C([H])([H])C1=C(Br)N([H])C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0035805 ((+)-jasplakinolide W)InChI=1S/C36H43BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,18,20-23,29,39,42-43H,14-15,17H2,1-6H3,(H,38,45)(H,40,46)/b19-13-,28-18-/t20-,21-,22-,23-,29+/m0/s1 3D Structure for NP0035805 ((+)-jasplakinolide W) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H43BrN4O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 723.6650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.23151 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-3,15-diene-2,6,9,12-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-3,15-diene-2,6,9,12-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])/C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N\1[H])C([H])([H])C1=C(Br)N([H])C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H43BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,18,20-23,29,39,42-43H,14-15,17H2,1-6H3,(H,38,45)(H,40,46)/b19-13-,28-18-/t20-,21-,22-,23-,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QIXWTNQUYUZIHF-RKOWKWEJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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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 | 65322903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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