Showing NP-Card for Wortmannine B3 (NP0019348)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 04:53:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:30:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Wortmannine B3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Wortmannine B3 is found in Niesslia. It was first documented in 2019 (PMID: 30844268). Based on a literature review very few articles have been published on (1R,4R,8S,10R,12R,13S,16S,17S)-17,19-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0¹,¹⁶.0³,¹¹.0⁴,⁸]Nonadeca-3(11),18-dien-10-yl 2-methylpropanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019348 (Wortmannine B3)Mrv1652306242120163D 66 70 0 0 0 0 999 V2000 -3.0344 3.0011 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 2.8528 2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 1.5792 2.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5680 1.0810 0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1046 1.8513 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 1.4278 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 2.2375 -2.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.0593 -1.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3251 0.1576 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5030 1.3797 -3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -0.0100 -1.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -0.9030 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -1.6186 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -0.7962 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4576 -2.1216 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -3.1341 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -1.9182 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -0.7276 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.0855 0.2881 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.0263 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 2.2444 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.3201 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 3.4186 -0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7681 4.5671 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 3.0624 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.0368 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1092 -2.3967 0.3711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5930 -2.5491 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -3.4636 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -3.2734 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -4.7063 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8939 -4.2358 -0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0782 -2.7978 -0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2799 -0.3556 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6792 -1.2384 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 4.0723 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 2.9200 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 2.2964 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.9161 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.5758 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 1.1610 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.4529 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -0.6379 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 1.9577 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 0.4453 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 0.2579 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 3.6830 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 5.0190 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 4.1228 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 5.3153 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 2.2333 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 3.9316 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 2.6428 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -0.6700 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.0153 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -3.1507 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.0012 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -1.5444 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -5.2702 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -5.3498 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.4077 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -4.8123 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -2.6900 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -1.2349 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 -0.9437 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -2.2666 1.3138 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 1 0 0 0 34 4 1 0 0 0 0 14 8 1 0 0 0 0 33 17 1 0 0 0 0 34 14 1 0 0 0 0 33 27 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 1 0 0 0 8 42 1 6 0 0 0 9 43 1 6 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 19 46 1 1 0 0 0 23 47 1 6 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 6 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END 3D MOL for NP0019348 (Wortmannine B3)RDKit 3D 66 70 0 0 0 0 0 0 0 0999 V2000 -3.0344 3.0011 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 2.8528 2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 1.5792 2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 1.0810 0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1046 1.8513 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 1.4278 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 2.2375 -2.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.0593 -1.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3251 0.1576 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5030 1.3797 -3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -0.0100 -1.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -0.9030 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -1.6186 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -0.7962 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4576 -2.1216 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -3.1341 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -1.9182 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -0.7276 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.0855 0.2881 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.0263 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 2.2444 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.3201 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 3.4186 -0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7681 4.5671 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 3.0624 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.0368 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -2.3967 0.3711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5930 -2.5491 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -3.4636 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -3.2734 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -4.7063 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -4.2358 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -2.7978 -0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2799 -0.3556 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6792 -1.2384 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 4.0723 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 2.9200 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 2.2964 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.9161 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.5758 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 1.1610 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.4529 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -0.6379 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 1.9577 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 0.4453 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 0.2579 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 3.6830 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 5.0190 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 4.1228 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 5.3153 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 2.2333 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 3.9316 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 2.6428 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -0.6700 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.0153 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -3.1507 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.0012 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -1.5444 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -5.2702 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -5.3498 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.4077 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -4.8123 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -2.6900 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -1.2349 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 -0.9437 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -2.2666 1.3138 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 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 14 12 1 1 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 25 1 0 19 26 1 0 26 27 1 0 27 28 1 1 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 18 34 1 0 34 35 1 1 34 4 1 0 14 8 1 0 33 17 1 0 34 14 1 0 33 27 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 4 41 1 1 8 42 1 6 9 43 1 6 10 44 1 0 11 45 1 0 19 46 1 1 23 47 1 6 24 48 1 0 24 49 1 0 24 50 1 0 25 51 1 0 25 52 1 0 25 53 1 0 26 54 1 0 26 55 1 0 28 56 1 0 28 57 1 0 28 58 1 0 31 59 1 0 31 60 1 0 32 61 1 0 32 62 1 0 33 63 1 6 35 64 1 0 35 65 1 0 35 66 1 0 M END 3D SDF for NP0019348 (Wortmannine B3)Mrv1652306242120163D 66 70 0 0 0 0 999 V2000 -3.0344 3.0011 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 2.8528 2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 1.5792 2.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5680 1.0810 0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1046 1.8513 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 1.4278 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 2.2375 -2.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.0593 -1.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3251 0.1576 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5030 1.3797 -3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -0.0100 -1.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -0.9030 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -1.6186 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -0.7962 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4576 -2.1216 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -3.1341 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -1.9182 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -0.7276 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.0855 0.2881 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.0263 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 2.2444 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.3201 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 3.4186 -0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7681 4.5671 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 3.0624 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.0368 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1092 -2.3967 0.3711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5930 -2.5491 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -3.4636 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -3.2734 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -4.7063 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8939 -4.2358 -0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0782 -2.7978 -0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2799 -0.3556 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6792 -1.2384 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 4.0723 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 2.9200 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 2.2964 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.9161 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.5758 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 1.1610 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.4529 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -0.6379 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 1.9577 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 0.4453 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 0.2579 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 3.6830 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 5.0190 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 4.1228 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 5.3153 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 2.2333 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 3.9316 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 2.6428 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -0.6700 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.0153 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -3.1507 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.0012 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -1.5444 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -5.2702 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -5.3498 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.4077 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -4.8123 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -2.6900 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -1.2349 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 -0.9437 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -2.2666 1.3138 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 12 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 1 0 0 0 34 4 1 0 0 0 0 14 8 1 0 0 0 0 33 17 1 0 0 0 0 34 14 1 0 0 0 0 33 27 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 1 0 0 0 8 42 1 6 0 0 0 9 43 1 6 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 19 46 1 1 0 0 0 23 47 1 6 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 6 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > <DATABASE_ID> NP0019348 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])N([H])C(=O)[C@]23C(=O)C4=C([C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]5(C(=O)C([H])([H])C([H])([H])[C@@]45[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@]13[H])C([H])([H])OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H31NO9/c1-10(2)20(30)34-12-8-23(3)11(6-7-13(23)27)15-16(12)24(4)14(9-33-5)35-21(31)17-19(29)26-22(32)25(17,24)18(15)28/h10-12,14,17,19,29H,6-9H2,1-5H3,(H,26,32)/t11-,12+,14+,17-,19-,23-,24+,25-/m0/s1 > <INCHI_KEY> QLBVXPPJNPNFMF-DWFIIYBFSA-N > <FORMULA> C25H31NO9 > <MOLECULAR_WEIGHT> 489.521 > <EXACT_MASS> 489.199881582 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 48.64379511913248 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4R,8S,10R,12R,13S,16S,17S)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate > <ALOGPS_LOGP> 1.51 > <JCHEM_LOGP> 0.9791329859999995 > <ALOGPS_LOGS> -2.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.645192812222898 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.430767181429196 > <JCHEM_PKA_STRONGEST_BASIC> -3.5852207169243817 > <JCHEM_POLAR_SURFACE_AREA> 145.3 > <JCHEM_REFRACTIVITY> 118.62699999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.66e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4R,8S,10R,12R,13S,16S,17S)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019348 (Wortmannine B3)RDKit 3D 66 70 0 0 0 0 0 0 0 0999 V2000 -3.0344 3.0011 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 2.8528 2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 1.5792 2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 1.0810 0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1046 1.8513 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 1.4278 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 2.2375 -2.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.0593 -1.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3251 0.1576 -2.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5030 1.3797 -3.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -0.0100 -1.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -0.9030 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -1.6186 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -0.7962 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4576 -2.1216 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -3.1341 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -1.9182 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -0.7276 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.0855 0.2881 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.0263 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 2.2444 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.3201 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 3.4186 -0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7681 4.5671 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 3.0624 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.0368 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -2.3967 0.3711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5930 -2.5491 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -3.4636 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -3.2734 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -4.7063 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -4.2358 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -2.7978 -0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2799 -0.3556 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6792 -1.2384 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 4.0723 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 2.9200 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 2.2964 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.9161 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.5758 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 1.1610 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.4529 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -0.6379 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 1.9577 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 0.4453 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 0.2579 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 3.6830 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 5.0190 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 4.1228 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 5.3153 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 2.2333 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 3.9316 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 2.6428 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -0.6700 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.0153 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -3.1507 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.0012 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -1.5444 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -5.2702 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -5.3498 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -4.4077 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -4.8123 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -2.6900 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -1.2349 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 -0.9437 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -2.2666 1.3138 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 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 14 12 1 1 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 25 1 0 19 26 1 0 26 27 1 0 27 28 1 1 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 18 34 1 0 34 35 1 1 34 4 1 0 14 8 1 0 33 17 1 0 34 14 1 0 33 27 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 4 41 1 1 8 42 1 6 9 43 1 6 10 44 1 0 11 45 1 0 19 46 1 1 23 47 1 6 24 48 1 0 24 49 1 0 24 50 1 0 25 51 1 0 25 52 1 0 25 53 1 0 26 54 1 0 26 55 1 0 28 56 1 0 28 57 1 0 28 58 1 0 31 59 1 0 31 60 1 0 32 61 1 0 32 62 1 0 33 63 1 6 35 64 1 0 35 65 1 0 35 66 1 0 M END PDB for NP0019348 (Wortmannine B3)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -3.034 3.001 2.378 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.662 2.853 2.422 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.206 1.579 2.140 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.568 1.081 0.787 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.105 1.851 -0.284 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.446 1.428 -1.565 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.349 2.237 -2.510 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.917 0.059 -1.858 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.325 0.158 -2.449 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.503 1.380 -3.081 0.00 0.00 O+0 HETATM 11 N UNK 0 -4.197 -0.010 -1.299 0.00 0.00 N+0 HETATM 12 C UNK 0 -3.538 -0.903 -0.382 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.079 -1.619 0.467 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.110 -0.796 -0.652 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.458 -2.122 -0.885 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.041 -3.134 -1.323 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.069 -1.918 -0.491 0.00 0.00 C+0 HETATM 18 C UNK 0 0.075 -0.728 0.134 0.00 0.00 C+0 HETATM 19 C UNK 0 1.375 -0.086 0.288 0.00 0.00 C+0 HETATM 20 O UNK 0 1.609 1.026 -0.551 0.00 0.00 O+0 HETATM 21 C UNK 0 2.054 2.244 -0.048 0.00 0.00 C+0 HETATM 22 O UNK 0 2.243 2.320 1.192 0.00 0.00 O+0 HETATM 23 C UNK 0 2.300 3.419 -0.932 0.00 0.00 C+0 HETATM 24 C UNK 0 2.768 4.567 -0.082 0.00 0.00 C+0 HETATM 25 C UNK 0 3.442 3.062 -1.878 0.00 0.00 C+0 HETATM 26 C UNK 0 2.554 -1.037 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.109 -2.397 0.371 0.00 0.00 C+0 HETATM 28 C UNK 0 1.593 -2.549 1.761 0.00 0.00 C+0 HETATM 29 C UNK 0 3.112 -3.464 0.114 0.00 0.00 C+0 HETATM 30 O UNK 0 4.309 -3.273 0.076 0.00 0.00 O+0 HETATM 31 C UNK 0 2.314 -4.706 -0.067 0.00 0.00 C+0 HETATM 32 C UNK 0 0.894 -4.236 -0.388 0.00 0.00 C+0 HETATM 33 C UNK 0 1.078 -2.798 -0.690 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.280 -0.356 0.551 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.679 -1.238 1.714 0.00 0.00 C+0 HETATM 36 H UNK 0 -3.281 4.072 2.648 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.395 2.920 1.326 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.555 2.296 3.047 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.678 0.916 2.920 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.116 1.576 2.359 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.703 1.161 0.732 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.272 -0.453 -2.610 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.465 -0.638 -3.200 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.074 1.958 -2.543 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.123 0.445 -1.188 0.00 0.00 H+0 HETATM 46 H UNK 0 1.569 0.258 1.337 0.00 0.00 H+0 HETATM 47 H UNK 0 1.373 3.683 -1.511 0.00 0.00 H+0 HETATM 48 H UNK 0 1.945 5.019 0.513 0.00 0.00 H+0 HETATM 49 H UNK 0 3.465 4.123 0.686 0.00 0.00 H+0 HETATM 50 H UNK 0 3.351 5.315 -0.646 0.00 0.00 H+0 HETATM 51 H UNK 0 3.065 2.233 -2.514 0.00 0.00 H+0 HETATM 52 H UNK 0 3.766 3.932 -2.470 0.00 0.00 H+0 HETATM 53 H UNK 0 4.243 2.643 -1.244 0.00 0.00 H+0 HETATM 54 H UNK 0 3.444 -0.670 0.511 0.00 0.00 H+0 HETATM 55 H UNK 0 2.666 -1.015 -1.121 0.00 0.00 H+0 HETATM 56 H UNK 0 2.341 -3.151 2.362 0.00 0.00 H+0 HETATM 57 H UNK 0 0.604 -3.001 1.862 0.00 0.00 H+0 HETATM 58 H UNK 0 1.625 -1.544 2.249 0.00 0.00 H+0 HETATM 59 H UNK 0 2.257 -5.270 0.895 0.00 0.00 H+0 HETATM 60 H UNK 0 2.707 -5.350 -0.876 0.00 0.00 H+0 HETATM 61 H UNK 0 0.204 -4.408 0.465 0.00 0.00 H+0 HETATM 62 H UNK 0 0.507 -4.812 -1.284 0.00 0.00 H+0 HETATM 63 H UNK 0 1.559 -2.690 -1.682 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.879 -1.235 2.511 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.635 -0.944 2.167 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.780 -2.267 1.314 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 CONECT 3 2 4 39 40 CONECT 4 3 5 34 41 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 42 CONECT 9 8 10 11 43 CONECT 10 9 44 CONECT 11 9 12 45 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 8 34 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 33 CONECT 18 17 19 34 CONECT 19 18 20 26 46 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 47 CONECT 24 23 48 49 50 CONECT 25 23 51 52 53 CONECT 26 19 27 54 55 CONECT 27 26 28 29 33 CONECT 28 27 56 57 58 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 59 60 CONECT 32 31 33 61 62 CONECT 33 32 17 27 63 CONECT 34 18 35 4 14 CONECT 35 34 64 65 66 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 8 CONECT 43 9 CONECT 44 10 CONECT 45 11 CONECT 46 19 CONECT 47 23 CONECT 48 24 CONECT 49 24 CONECT 50 24 CONECT 51 25 CONECT 52 25 CONECT 53 25 CONECT 54 26 CONECT 55 26 CONECT 56 28 CONECT 57 28 CONECT 58 28 CONECT 59 31 CONECT 60 31 CONECT 61 32 CONECT 62 32 CONECT 63 33 CONECT 64 35 CONECT 65 35 CONECT 66 35 MASTER 0 0 0 0 0 0 0 0 66 0 140 0 END SMILES for NP0019348 (Wortmannine B3)[H]O[C@]1([H])N([H])C(=O)[C@]23C(=O)C4=C([C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]5(C(=O)C([H])([H])C([H])([H])[C@@]45[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@]13[H])C([H])([H])OC([H])([H])[H] INCHI for NP0019348 (Wortmannine B3)InChI=1S/C25H31NO9/c1-10(2)20(30)34-12-8-23(3)11(6-7-13(23)27)15-16(12)24(4)14(9-33-5)35-21(31)17-19(29)26-22(32)25(17,24)18(15)28/h10-12,14,17,19,29H,6-9H2,1-5H3,(H,26,32)/t11-,12+,14+,17-,19-,23-,24+,25-/m0/s1 3D Structure for NP0019348 (Wortmannine B3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C25H31NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 489.5210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 489.19988 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4R,8S,10R,12R,13S,16S,17S)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4R,8S,10R,12R,13S,16S,17S)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC[C@H]1OC(=O)[C@@H]2[C@H](O)NC(=O)[C@]22C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(=O)C(C)C)[C@@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H31NO9/c1-10(2)20(30)34-12-8-23(3)11(6-7-13(23)27)15-16(12)24(4)14(9-33-5)35-21(31)17-19(29)26-22(32)25(17,24)18(15)28/h10-12,14,17,19,29H,6-9H2,1-5H3,(H,26,32)/t11-,12+,14+,17-,19-,23-,24+,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QLBVXPPJNPNFMF-DWFIIYBFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA025044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145720816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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