Showing NP-Card for Chrondramide 8 (NP0012043)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:32:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012043 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chrondramide 8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chrondramide 8 is found in Chondromyces. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (3S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione (PMID: 23959765) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012043 (Chrondramide 8)Mrv1652307012121583D 93 96 0 0 0 0 999 V2000 -0.8663 5.2484 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 4.1335 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.9829 1.9079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9950 1.9235 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 1.5288 3.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 1.4455 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 1.2496 1.5953 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0063 2.3908 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -0.0504 1.7628 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8178 0.2196 2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.3797 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -1.0547 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.3160 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -1.5411 -0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7968 -2.8148 -1.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0232 -3.6308 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -3.6775 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -4.7257 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -3.5827 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -2.6523 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8246 -3.5364 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -1.8814 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -2.4269 -2.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 -0.6695 -1.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.0967 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.1356 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7530 -0.0004 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4111 -1.2750 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -2.3515 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -2.5180 -3.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -3.3781 -1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -2.9766 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.6161 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.9582 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -1.6551 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 -1.0316 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -1.6974 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.2652 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.4969 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.1256 1.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 2.5323 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5408 3.1989 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.7303 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 3.2994 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 4.4228 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 5.0417 -3.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 4.9302 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.3721 -2.3146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 4.3350 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 6.0928 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 5.5234 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 5.1815 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 3.2968 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.0813 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 2.9892 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 1.9387 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 3.0202 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 -0.8132 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.6424 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 0.4136 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 1.0768 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -0.0490 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -0.3203 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 -1.6942 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 -1.8909 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.7961 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.7823 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -2.5975 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -4.6306 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -3.1604 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -3.9195 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -4.3172 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.0655 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.0376 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -3.9846 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -4.3941 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.5915 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.4869 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -0.8867 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.2338 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.4127 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 0.7454 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -4.3111 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -4.6365 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -3.4560 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -1.1735 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -0.0307 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.6162 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.0048 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 1.8492 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 2.9062 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 5.8552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 4.7533 0.0801 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 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 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 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 26 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 41 3 1 0 0 0 0 49 42 1 0 0 0 0 37 28 1 0 0 0 0 37 32 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 6 0 0 0 7 54 1 6 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 1 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 6 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 1 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 6 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 31 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 1 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 46 92 1 0 0 0 0 49 93 1 0 0 0 0 M END 3D MOL for NP0012043 (Chrondramide 8)RDKit 3D 93 96 0 0 0 0 0 0 0 0999 V2000 -0.8663 5.2484 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 4.1335 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.9829 1.9079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9950 1.9235 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 1.5288 3.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 1.4455 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 1.2496 1.5953 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0063 2.3908 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -0.0504 1.7628 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8178 0.2196 2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.3797 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -1.0547 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.3160 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -1.5411 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -2.8148 -1.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0232 -3.6308 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -3.6775 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -4.7257 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -3.5827 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -2.6523 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8246 -3.5364 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -1.8814 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -2.4269 -2.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 -0.6695 -1.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.0967 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.1356 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7530 -0.0004 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -1.2750 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -2.3515 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -2.5180 -3.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -3.3781 -1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -2.9766 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.6161 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.9582 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -1.6551 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 -1.0316 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -1.6974 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.2652 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.4969 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.1256 1.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 2.5323 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5408 3.1989 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.7303 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 3.2994 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 4.4228 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 5.0417 -3.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 4.9302 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.3721 -2.3146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 4.3350 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 6.0928 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 5.5234 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 5.1815 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 3.2968 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.0813 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 2.9892 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 1.9387 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 3.0202 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 -0.8132 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.6424 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 0.4136 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 1.0768 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -0.0490 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -0.3203 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 -1.6942 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 -1.8909 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.7961 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.7823 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -2.5975 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -4.6306 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -3.1604 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -3.9195 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -4.3172 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.0655 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.0376 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -3.9846 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -4.3941 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.5915 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.4869 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -0.8867 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.2338 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.4127 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 0.7454 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -4.3111 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -4.6365 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -3.4560 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -1.1735 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -0.0307 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.6162 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.0048 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 1.8492 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 2.9062 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 5.8552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 4.7533 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 26 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 41 3 1 0 49 42 1 0 37 28 1 0 37 32 1 0 1 50 1 0 1 51 1 0 1 52 1 0 3 53 1 6 7 54 1 6 8 55 1 0 8 56 1 0 8 57 1 0 9 58 1 1 10 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 13 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 6 16 69 1 0 16 70 1 0 16 71 1 0 19 72 1 0 20 73 1 1 21 74 1 0 21 75 1 0 21 76 1 0 25 77 1 0 25 78 1 0 25 79 1 0 26 80 1 6 27 81 1 0 27 82 1 0 31 83 1 0 33 84 1 0 34 85 1 0 35 86 1 0 36 87 1 0 40 88 1 0 41 89 1 1 43 90 1 0 44 91 1 0 46 92 1 0 49 93 1 0 M END 3D SDF for NP0012043 (Chrondramide 8)Mrv1652307012121583D 93 96 0 0 0 0 999 V2000 -0.8663 5.2484 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 4.1335 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.9829 1.9079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9950 1.9235 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 1.5288 3.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 1.4455 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 1.2496 1.5953 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0063 2.3908 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -0.0504 1.7628 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8178 0.2196 2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.3797 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -1.0547 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.3160 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -1.5411 -0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7968 -2.8148 -1.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0232 -3.6308 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -3.6775 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -4.7257 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -3.5827 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -2.6523 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8246 -3.5364 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -1.8814 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -2.4269 -2.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 -0.6695 -1.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.0967 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.1356 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7530 -0.0004 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4111 -1.2750 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -2.3515 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -2.5180 -3.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -3.3781 -1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -2.9766 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.6161 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.9582 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -1.6551 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 -1.0316 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -1.6974 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.2652 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.4969 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.1256 1.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 2.5323 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5408 3.1989 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.7303 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 3.2994 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 4.4228 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 5.0417 -3.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 4.9302 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.3721 -2.3146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 4.3350 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 6.0928 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 5.5234 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 5.1815 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 3.2968 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.0813 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 2.9892 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 1.9387 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 3.0202 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 -0.8132 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.6424 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 0.4136 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 1.0768 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -0.0490 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -0.3203 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 -1.6942 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 -1.8909 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.7961 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.7823 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -2.5975 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -4.6306 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -3.1604 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -3.9195 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -4.3172 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.0655 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.0376 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -3.9846 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -4.3941 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.5915 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.4869 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -0.8867 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.2338 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.4127 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 0.7454 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -4.3111 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -4.6365 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -3.4560 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -1.1735 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -0.0307 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.6162 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.0048 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 1.8492 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 2.9062 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 5.8552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 4.7533 0.0801 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 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 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 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 26 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 41 3 1 0 0 0 0 49 42 1 0 0 0 0 37 28 1 0 0 0 0 37 32 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 6 0 0 0 7 54 1 6 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 1 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 15 68 1 6 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 1 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 6 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 31 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 1 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 46 92 1 0 0 0 0 49 93 1 0 0 0 0 M END > <DATABASE_ID> NP0012043 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1Cl)[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]1([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Cl)N([H])C2=C([H])C([H])=C([H])C([H])=C12 > <INCHI_IDENTIFIER> InChI=1S/C36H44Cl2N4O7/c1-18-14-19(2)22(5)49-36(47)31(48-7)30(23-12-13-29(43)26(37)16-23)41-34(45)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(46)21(4)39-33(44)20(3)15-18/h8-14,16,19-22,28,30-31,40,43H,15,17H2,1-7H3,(H,39,44)(H,41,45)/b18-14-/t19-,20-,21-,22+,28+,30-,31-/m0/s1 > <INCHI_KEY> YGRVKYXOTVIKQJ-PPAQWXKVSA-N > <FORMULA> C36H44Cl2N4O7 > <MOLECULAR_WEIGHT> 715.67 > <EXACT_MASS> 714.2587052 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 93 > <JCHEM_AVERAGE_POLARIZABILITY> 73.53758735634828 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone > <ALOGPS_LOGP> 3.92 > <JCHEM_LOGP> 5.058429890333334 > <ALOGPS_LOGS> -5.64 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.052703586929606 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.9200286261881825 > <JCHEM_PKA_STRONGEST_BASIC> -1.0423565033626105 > <JCHEM_POLAR_SURFACE_AREA> 150.05999999999997 > <JCHEM_REFRACTIVITY> 187.63829999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.63e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012043 (Chrondramide 8)RDKit 3D 93 96 0 0 0 0 0 0 0 0999 V2000 -0.8663 5.2484 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 4.1335 2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.9829 1.9079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9950 1.9235 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 1.5288 3.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 1.4455 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 1.2496 1.5953 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0063 2.3908 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -0.0504 1.7628 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8178 0.2196 2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.3797 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -1.0547 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.3160 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -1.5411 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -2.8148 -1.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0232 -3.6308 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -3.6775 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -4.7257 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -3.5827 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -2.6523 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8246 -3.5364 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -1.8814 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -2.4269 -2.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 -0.6695 -1.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.0967 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.1356 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7530 -0.0004 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -1.2750 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -2.3515 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -2.5180 -3.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -3.3781 -1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -2.9766 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.6161 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.9582 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -1.6551 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 -1.0316 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -1.6974 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.2652 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.4969 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.1256 1.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 2.5323 1.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5408 3.1989 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.7303 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 3.2994 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 4.4228 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 5.0417 -3.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 4.9302 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 6.3721 -2.3146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 4.3350 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 6.0928 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 5.5234 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 5.1815 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 3.2968 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.0813 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 2.9892 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 1.9387 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 3.0202 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 -0.8132 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.6424 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 0.4136 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 1.0768 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -0.0490 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -0.3203 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 -1.6942 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 -1.8909 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.7961 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.7823 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -2.5975 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -4.6306 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -3.1604 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -3.9195 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -4.3172 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.0655 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.0376 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -3.9846 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -4.3941 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.5915 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.4869 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -0.8867 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.2338 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.4127 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 0.7454 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -4.3111 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -4.6365 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -3.4560 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -1.1735 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -0.0307 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.6162 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.0048 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 1.8492 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 2.9062 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 5.8552 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 4.7533 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 26 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 41 3 1 0 49 42 1 0 37 28 1 0 37 32 1 0 1 50 1 0 1 51 1 0 1 52 1 0 3 53 1 6 7 54 1 6 8 55 1 0 8 56 1 0 8 57 1 0 9 58 1 1 10 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 13 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 6 16 69 1 0 16 70 1 0 16 71 1 0 19 72 1 0 20 73 1 1 21 74 1 0 21 75 1 0 21 76 1 0 25 77 1 0 25 78 1 0 25 79 1 0 26 80 1 6 27 81 1 0 27 82 1 0 31 83 1 0 33 84 1 0 34 85 1 0 35 86 1 0 36 87 1 0 40 88 1 0 41 89 1 1 43 90 1 0 44 91 1 0 46 92 1 0 49 93 1 0 M END PDB for NP0012043 (Chrondramide 8)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.866 5.248 2.250 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.124 4.133 2.597 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.501 2.983 1.908 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.995 1.924 2.812 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.153 1.529 3.674 0.00 0.00 O+0 HETATM 6 O UNK 0 -2.259 1.446 2.689 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.071 1.250 1.595 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.006 2.391 1.257 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.843 -0.050 1.763 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.818 0.220 2.924 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.645 -0.380 0.584 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.245 -1.055 -0.486 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.197 -1.316 -1.634 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.842 -1.541 -0.513 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.797 -2.815 -1.305 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.023 -3.631 -0.839 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.617 -3.678 -1.071 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.661 -4.726 -1.838 0.00 0.00 O+0 HETATM 19 N UNK 0 -0.541 -3.583 -0.233 0.00 0.00 N+0 HETATM 20 C UNK 0 0.599 -2.652 -0.176 0.00 0.00 C+0 HETATM 21 C UNK 0 1.825 -3.536 0.134 0.00 0.00 C+0 HETATM 22 C UNK 0 0.793 -1.881 -1.389 0.00 0.00 C+0 HETATM 23 O UNK 0 0.246 -2.427 -2.435 0.00 0.00 O+0 HETATM 24 N UNK 0 1.454 -0.670 -1.641 0.00 0.00 N+0 HETATM 25 C UNK 0 1.266 -0.097 -3.022 0.00 0.00 C+0 HETATM 26 C UNK 0 2.288 0.136 -0.794 0.00 0.00 C+0 HETATM 27 C UNK 0 3.753 -0.000 -0.961 0.00 0.00 C+0 HETATM 28 C UNK 0 4.411 -1.275 -0.745 0.00 0.00 C+0 HETATM 29 C UNK 0 4.421 -2.352 -1.599 0.00 0.00 C+0 HETATM 30 Cl UNK 0 3.675 -2.518 -3.187 0.00 0.00 Cl+0 HETATM 31 N UNK 0 5.151 -3.378 -1.074 0.00 0.00 N+0 HETATM 32 C UNK 0 5.616 -2.977 0.113 0.00 0.00 C+0 HETATM 33 C UNK 0 6.412 -3.616 1.048 0.00 0.00 C+0 HETATM 34 C UNK 0 6.768 -2.958 2.212 0.00 0.00 C+0 HETATM 35 C UNK 0 6.310 -1.655 2.415 0.00 0.00 C+0 HETATM 36 C UNK 0 5.522 -1.032 1.483 0.00 0.00 C+0 HETATM 37 C UNK 0 5.182 -1.697 0.342 0.00 0.00 C+0 HETATM 38 C UNK 0 1.823 0.265 0.614 0.00 0.00 C+0 HETATM 39 O UNK 0 2.421 -0.497 1.447 0.00 0.00 O+0 HETATM 40 N UNK 0 0.818 1.126 1.088 0.00 0.00 N+0 HETATM 41 C UNK 0 0.701 2.532 1.058 0.00 0.00 C+0 HETATM 42 C UNK 0 0.541 3.199 -0.229 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.348 2.730 -1.161 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.563 3.299 -2.389 0.00 0.00 C+0 HETATM 45 C UNK 0 0.148 4.423 -2.742 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.033 5.042 -3.981 0.00 0.00 O+0 HETATM 47 C UNK 0 1.054 4.930 -1.837 0.00 0.00 C+0 HETATM 48 Cl UNK 0 1.952 6.372 -2.315 0.00 0.00 Cl+0 HETATM 49 C UNK 0 1.247 4.335 -0.609 0.00 0.00 C+0 HETATM 50 H UNK 0 -0.476 6.093 2.859 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.752 5.523 1.186 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.943 5.181 2.471 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.333 3.297 1.250 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.427 1.081 0.706 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.330 2.989 2.111 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.908 1.939 0.744 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.545 3.020 0.468 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.169 -0.813 2.143 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.887 -0.642 3.600 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.854 0.414 2.519 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.491 1.077 3.531 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.701 -0.049 0.539 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.617 -0.320 -1.927 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.703 -1.694 -2.522 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.073 -1.891 -1.274 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.140 -0.796 -0.928 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.515 -1.782 0.514 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.884 -2.598 -2.382 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.681 -4.631 -0.423 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.534 -3.160 0.011 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.670 -3.920 -1.686 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.465 -4.317 0.559 0.00 0.00 H+0 HETATM 73 H UNK 0 0.410 -2.066 0.740 0.00 0.00 H+0 HETATM 74 H UNK 0 2.604 -3.038 0.684 0.00 0.00 H+0 HETATM 75 H UNK 0 2.124 -3.985 -0.831 0.00 0.00 H+0 HETATM 76 H UNK 0 1.469 -4.394 0.776 0.00 0.00 H+0 HETATM 77 H UNK 0 0.407 0.592 -2.921 0.00 0.00 H+0 HETATM 78 H UNK 0 2.145 0.487 -3.308 0.00 0.00 H+0 HETATM 79 H UNK 0 1.109 -0.887 -3.753 0.00 0.00 H+0 HETATM 80 H UNK 0 2.111 1.234 -1.168 0.00 0.00 H+0 HETATM 81 H UNK 0 3.982 0.413 -2.005 0.00 0.00 H+0 HETATM 82 H UNK 0 4.323 0.745 -0.315 0.00 0.00 H+0 HETATM 83 H UNK 0 5.321 -4.311 -1.512 0.00 0.00 H+0 HETATM 84 H UNK 0 6.777 -4.636 0.901 0.00 0.00 H+0 HETATM 85 H UNK 0 7.381 -3.456 2.928 0.00 0.00 H+0 HETATM 86 H UNK 0 6.607 -1.174 3.334 0.00 0.00 H+0 HETATM 87 H UNK 0 5.174 -0.031 1.645 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.003 0.616 1.558 0.00 0.00 H+0 HETATM 89 H UNK 0 1.631 3.005 1.522 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.930 1.849 -0.941 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.270 2.906 -3.100 0.00 0.00 H+0 HETATM 92 H UNK 0 0.515 5.855 -4.185 0.00 0.00 H+0 HETATM 93 H UNK 0 1.962 4.753 0.080 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 CONECT 3 2 4 41 53 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 9 54 CONECT 8 7 55 56 57 CONECT 9 7 10 11 58 CONECT 10 9 59 60 61 CONECT 11 9 12 62 CONECT 12 11 13 14 CONECT 13 12 63 64 65 CONECT 14 12 15 66 67 CONECT 15 14 16 17 68 CONECT 16 15 69 70 71 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 72 CONECT 20 19 21 22 73 CONECT 21 20 74 75 76 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 77 78 79 CONECT 26 24 27 38 80 CONECT 27 26 28 81 82 CONECT 28 27 29 37 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 83 CONECT 32 31 33 37 CONECT 33 32 34 84 CONECT 34 33 35 85 CONECT 35 34 36 86 CONECT 36 35 37 87 CONECT 37 36 28 32 CONECT 38 26 39 40 CONECT 39 38 CONECT 40 38 41 88 CONECT 41 40 42 3 89 CONECT 42 41 43 49 CONECT 43 42 44 90 CONECT 44 43 45 91 CONECT 45 44 46 47 CONECT 46 45 92 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 42 93 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 3 CONECT 54 7 CONECT 55 8 CONECT 56 8 CONECT 57 8 CONECT 58 9 CONECT 59 10 CONECT 60 10 CONECT 61 10 CONECT 62 11 CONECT 63 13 CONECT 64 13 CONECT 65 13 CONECT 66 14 CONECT 67 14 CONECT 68 15 CONECT 69 16 CONECT 70 16 CONECT 71 16 CONECT 72 19 CONECT 73 20 CONECT 74 21 CONECT 75 21 CONECT 76 21 CONECT 77 25 CONECT 78 25 CONECT 79 25 CONECT 80 26 CONECT 81 27 CONECT 82 27 CONECT 83 31 CONECT 84 33 CONECT 85 34 CONECT 86 35 CONECT 87 36 CONECT 88 40 CONECT 89 41 CONECT 90 43 CONECT 91 44 CONECT 92 46 CONECT 93 49 MASTER 0 0 0 0 0 0 0 0 93 0 192 0 END SMILES for NP0012043 (Chrondramide 8)[H]OC1=C([H])C([H])=C(C([H])=C1Cl)[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]1([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Cl)N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0012043 (Chrondramide 8)InChI=1S/C36H44Cl2N4O7/c1-18-14-19(2)22(5)49-36(47)31(48-7)30(23-12-13-29(43)26(37)16-23)41-34(45)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(46)21(4)39-33(44)20(3)15-18/h8-14,16,19-22,28,30-31,40,43H,15,17H2,1-7H3,(H,39,44)(H,41,45)/b18-14-/t19-,20-,21-,22+,28+,30-,31-/m0/s1 3D Structure for NP0012043 (Chrondramide 8) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H44Cl2N4O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 715.6700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.25871 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1C(NC(=O)[C@@H](CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](C)OC1=O)C1=CC(Cl)=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H44Cl2N4O7/c1-18-14-19(2)22(5)49-36(47)31(48-7)30(23-12-13-29(43)26(37)16-23)41-34(45)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(46)21(4)39-33(44)20(3)15-18/h8-14,16,19-22,28,30-31,40,43H,15,17H2,1-7H3,(H,39,44)(H,41,45)/b18-14-/t19-,20-,21-,22+,28+,30?,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YGRVKYXOTVIKQJ-PPAQWXKVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|