Showing NP-Card for Purpurogenolide D (NP0015375)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:34:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:19:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015375 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Purpurogenolide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Purpurogenolide D is found in Penicillium and Talaromyces purpureogenus. It was first documented in 2016 (PMID: 27120704). Based on a literature review very few articles have been published on methyl (1S,2S,10R,12R,13S,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxo-6,11,14,16-tetraoxaspiro[hexacyclo[16.3.1.0³,⁸.0¹⁰,²¹.0¹²,²⁰.0¹⁵,¹⁹]Docosane-2,2'-oxirane]-3,8-diene-20-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015375 (Purpurogenolide D)Mrv1652306242117183D 66 72 0 0 0 0 999 V2000 -1.7093 0.9852 4.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 1.0018 2.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.2027 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -0.5886 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.1568 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5519 -0.8201 -0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4629 -0.2868 -1.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6791 -1.3817 -2.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.0755 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.6035 -3.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -2.0867 -0.6478 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7429 -3.3379 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.3432 -0.4852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1185 -0.9963 -0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4432 -1.3480 -1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5526 -1.6950 -2.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6291 -2.6420 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.7039 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -1.5177 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.0401 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.7961 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 0.2413 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.2783 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5909 1.8300 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 2.2744 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 0.6547 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.3988 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.1986 0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3571 1.8912 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.5484 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0199 2.5005 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 1.8138 -1.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8577 2.4792 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 0.6901 -1.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -0.1742 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3077 -0.8916 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 0.1955 4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.9711 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 0.8601 4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -1.1475 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 0.1077 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -3.5057 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -3.1340 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -4.1667 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -2.7528 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -3.0633 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.5638 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -1.5554 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4490 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 -2.5359 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 2.1767 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.9841 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 2.6260 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 3.2891 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 2.3678 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 1.8790 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 2.4049 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 1.6261 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 2.3254 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 2.5233 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.5474 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 2.4132 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 2.0013 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.4361 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 -1.6542 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -0.1509 2.4568 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 2 0 0 0 0 5 3 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 35 1 0 0 0 0 35 36 1 1 0 0 0 30 5 1 0 0 0 0 35 5 1 0 0 0 0 11 6 1 0 0 0 0 35 14 1 0 0 0 0 34 7 1 0 0 0 0 15 17 1 1 0 0 0 26 18 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 6 40 1 1 0 0 0 7 41 1 1 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 6 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 19 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 1 0 0 0 31 59 1 0 0 0 0 32 60 1 6 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END 3D MOL for NP0015375 (Purpurogenolide D)RDKit 3D 66 72 0 0 0 0 0 0 0 0999 V2000 -1.7093 0.9852 4.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 1.0018 2.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.2027 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -0.5886 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.1568 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5519 -0.8201 -0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4629 -0.2868 -1.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6791 -1.3817 -2.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.0755 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.6035 -3.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -2.0867 -0.6478 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7429 -3.3379 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.3432 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -0.9963 -0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4432 -1.3480 -1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5526 -1.6950 -2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -2.6420 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.7039 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -1.5177 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.0401 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.7961 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 0.2413 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.2783 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5909 1.8300 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 2.2744 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 0.6547 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.3988 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.1986 0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3571 1.8912 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.5484 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0199 2.5005 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 1.8138 -1.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8577 2.4792 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 0.6901 -1.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -0.1742 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3077 -0.8916 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 0.1955 4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.9711 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 0.8601 4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -1.1475 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 0.1077 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -3.5057 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -3.1340 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -4.1667 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -2.7528 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -3.0633 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.5638 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -1.5554 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4490 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 -2.5359 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 2.1767 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.9841 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 2.6260 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 3.2891 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 2.3678 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 1.8790 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 2.4049 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 1.6261 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 2.3254 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 2.5233 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.5474 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 2.4132 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 2.0013 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.4361 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 -1.6542 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -0.1509 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 32 34 1 0 28 35 1 0 35 36 1 1 30 5 1 0 35 5 1 0 11 6 1 0 35 14 1 0 34 7 1 0 15 17 1 1 26 18 1 0 1 37 1 0 1 38 1 0 1 39 1 0 6 40 1 1 7 41 1 1 12 42 1 0 12 43 1 0 12 44 1 0 13 45 1 0 13 46 1 0 14 47 1 6 16 48 1 0 16 49 1 0 19 50 1 0 24 51 1 0 24 52 1 0 24 53 1 0 25 54 1 0 25 55 1 0 25 56 1 0 27 57 1 0 28 58 1 1 31 59 1 0 32 60 1 6 33 61 1 0 33 62 1 0 33 63 1 0 36 64 1 0 36 65 1 0 36 66 1 0 M END 3D SDF for NP0015375 (Purpurogenolide D)Mrv1652306242117183D 66 72 0 0 0 0 999 V2000 -1.7093 0.9852 4.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 1.0018 2.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.2027 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -0.5886 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.1568 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5519 -0.8201 -0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4629 -0.2868 -1.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6791 -1.3817 -2.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.0755 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.6035 -3.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -2.0867 -0.6478 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7429 -3.3379 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.3432 -0.4852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1185 -0.9963 -0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4432 -1.3480 -1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5526 -1.6950 -2.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6291 -2.6420 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.7039 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -1.5177 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.0401 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.7961 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 0.2413 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.2783 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5909 1.8300 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 2.2744 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 0.6547 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.3988 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.1986 0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3571 1.8912 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.5484 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0199 2.5005 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 1.8138 -1.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8577 2.4792 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 0.6901 -1.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -0.1742 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3077 -0.8916 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 0.1955 4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.9711 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 0.8601 4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -1.1475 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 0.1077 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -3.5057 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -3.1340 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -4.1667 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -2.7528 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -3.0633 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.5638 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -1.5554 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4490 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 -2.5359 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 2.1767 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.9841 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 2.6260 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 3.2891 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 2.3678 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 1.8790 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 2.4049 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 1.6261 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 2.3254 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 2.5233 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.5474 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 2.4132 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 2.0013 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.4361 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 -1.6542 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -0.1509 2.4568 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 2 0 0 0 0 5 3 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 35 1 0 0 0 0 35 36 1 1 0 0 0 30 5 1 0 0 0 0 35 5 1 0 0 0 0 11 6 1 0 0 0 0 35 14 1 0 0 0 0 34 7 1 0 0 0 0 15 17 1 1 0 0 0 26 18 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 6 40 1 1 0 0 0 7 41 1 1 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 6 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 19 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 1 0 0 0 31 59 1 0 0 0 0 32 60 1 6 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > <DATABASE_ID> NP0015375 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]12O[C@]3([H])C([H])=C4C(=C([H])C(=O)OC4(C([H])([H])[H])C([H])([H])[H])[C@@]4(OC4([H])[H])[C@@]4([H])C([H])([H])[C@@]5(C(=O)O[C@]([H])(O[C@@]1([H])C([H])([H])[H])[C@]5([H])[C@@]2(C(=O)OC([H])([H])[H])[C@]34C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H30O10/c1-11-26(30)25(20(29)31-6)17-18(33-11)34-19(28)22(17,4)9-14-23(25,5)15(35-26)7-12-13(24(14)10-32-24)8-16(27)36-21(12,2)3/h7-8,11,14-15,17-18,30H,9-10H2,1-6H3/t11-,14-,15+,17-,18-,22-,23-,24+,25+,26-/m0/s1 > <INCHI_KEY> DVNMUVHPUGDIPW-AAYWPADASA-N > <FORMULA> C26H30O10 > <MOLECULAR_WEIGHT> 502.516 > <EXACT_MASS> 502.183897166 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 49.2332183367627 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (1S,2S,10R,12R,13S,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxo-6,11,14,16-tetraoxaspiro[hexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosane-2,2'-oxirane]-3,8-diene-20-carboxylate > <ALOGPS_LOGP> 2.14 > <JCHEM_LOGP> 1.597017370999999 > <ALOGPS_LOGS> -2.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.488337849731774 > <JCHEM_PKA_STRONGEST_BASIC> -3.8595046060726363 > <JCHEM_POLAR_SURFACE_AREA> 130.12 > <JCHEM_REFRACTIVITY> 119.87789999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.60e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (1S,2S,10R,12R,13S,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxo-6,11,14,16-tetraoxaspiro[hexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosane-2,2'-oxirane]-3,8-diene-20-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015375 (Purpurogenolide D)RDKit 3D 66 72 0 0 0 0 0 0 0 0999 V2000 -1.7093 0.9852 4.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 1.0018 2.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.2027 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -0.5886 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.1568 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5519 -0.8201 -0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4629 -0.2868 -1.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6791 -1.3817 -2.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.0755 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.6035 -3.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -2.0867 -0.6478 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7429 -3.3379 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.3432 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -0.9963 -0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4432 -1.3480 -1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5526 -1.6950 -2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -2.6420 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.7039 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -1.5177 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.0401 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -1.7961 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 0.2413 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.2783 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5909 1.8300 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 2.2744 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 0.6547 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.3988 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.1986 0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3571 1.8912 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.5484 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0199 2.5005 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 1.8138 -1.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8577 2.4792 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 0.6901 -1.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -0.1742 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3077 -0.8916 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 0.1955 4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.9711 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 0.8601 4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -1.1475 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 0.1077 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -3.5057 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -3.1340 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -4.1667 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -2.7528 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -3.0633 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.5638 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -1.5554 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4490 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 -2.5359 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 2.1767 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.9841 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 2.6260 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 3.2891 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 2.3678 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 1.8790 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 2.4049 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 1.6261 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 2.3254 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 2.5233 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.5474 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 2.4132 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 2.0013 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.4361 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 -1.6542 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -0.1509 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 32 34 1 0 28 35 1 0 35 36 1 1 30 5 1 0 35 5 1 0 11 6 1 0 35 14 1 0 34 7 1 0 15 17 1 1 26 18 1 0 1 37 1 0 1 38 1 0 1 39 1 0 6 40 1 1 7 41 1 1 12 42 1 0 12 43 1 0 12 44 1 0 13 45 1 0 13 46 1 0 14 47 1 6 16 48 1 0 16 49 1 0 19 50 1 0 24 51 1 0 24 52 1 0 24 53 1 0 25 54 1 0 25 55 1 0 25 56 1 0 27 57 1 0 28 58 1 1 31 59 1 0 32 60 1 6 33 61 1 0 33 62 1 0 33 63 1 0 36 64 1 0 36 65 1 0 36 66 1 0 M END PDB for NP0015375 (Purpurogenolide D)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 -1.709 0.985 4.283 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.369 1.002 2.915 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.932 0.203 1.971 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.826 -0.589 2.459 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.631 0.157 0.509 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.552 -0.820 -0.098 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.463 -0.287 -1.185 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.679 -1.382 -2.056 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.484 -2.075 -2.068 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.862 -2.603 -3.053 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.048 -2.087 -0.648 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.743 -3.338 -0.069 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.593 -2.343 -0.485 0.00 0.00 C+0 HETATM 14 C UNK 0 0.119 -0.996 -0.740 0.00 0.00 C+0 HETATM 15 C UNK 0 1.443 -1.348 -1.233 0.00 0.00 C+0 HETATM 16 C UNK 0 1.553 -1.695 -2.733 0.00 0.00 C+0 HETATM 17 O UNK 0 1.629 -2.642 -1.745 0.00 0.00 O+0 HETATM 18 C UNK 0 2.629 -0.704 -0.719 0.00 0.00 C+0 HETATM 19 C UNK 0 3.688 -1.518 -0.761 0.00 0.00 C+0 HETATM 20 C UNK 0 4.958 -1.040 -0.292 0.00 0.00 C+0 HETATM 21 O UNK 0 5.953 -1.796 -0.327 0.00 0.00 O+0 HETATM 22 O UNK 0 5.082 0.241 0.194 0.00 0.00 O+0 HETATM 23 C UNK 0 4.156 1.278 -0.146 0.00 0.00 C+0 HETATM 24 C UNK 0 4.591 1.830 -1.483 0.00 0.00 C+0 HETATM 25 C UNK 0 4.250 2.274 0.978 0.00 0.00 C+0 HETATM 26 C UNK 0 2.800 0.655 -0.193 0.00 0.00 C+0 HETATM 27 C UNK 0 1.848 1.399 0.283 0.00 0.00 C+0 HETATM 28 C UNK 0 0.431 1.199 0.460 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.357 1.891 -0.410 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.684 1.548 -0.021 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.020 2.501 0.946 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.521 1.814 -1.219 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.858 2.479 -0.870 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.844 0.690 -1.957 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.129 -0.174 0.425 0.00 0.00 C+0 HETATM 36 C UNK 0 0.308 -0.892 1.692 0.00 0.00 C+0 HETATM 37 H UNK 0 -2.472 0.196 4.518 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.149 1.971 4.559 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.794 0.860 4.899 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.321 -1.147 0.683 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.425 0.108 -0.784 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.467 -3.506 0.972 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.837 -3.134 -0.216 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.491 -4.167 -0.757 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.334 -2.753 0.491 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.264 -3.063 -1.262 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.448 -0.564 -1.625 0.00 0.00 H+0 HETATM 48 H UNK 0 0.641 -1.555 -3.313 0.00 0.00 H+0 HETATM 49 H UNK 0 2.499 -1.449 -3.258 0.00 0.00 H+0 HETATM 50 H UNK 0 3.544 -2.536 -1.159 0.00 0.00 H+0 HETATM 51 H UNK 0 5.625 2.177 -1.369 0.00 0.00 H+0 HETATM 52 H UNK 0 4.605 0.984 -2.191 0.00 0.00 H+0 HETATM 53 H UNK 0 3.910 2.626 -1.847 0.00 0.00 H+0 HETATM 54 H UNK 0 3.936 3.289 0.738 0.00 0.00 H+0 HETATM 55 H UNK 0 5.317 2.368 1.316 0.00 0.00 H+0 HETATM 56 H UNK 0 3.654 1.879 1.830 0.00 0.00 H+0 HETATM 57 H UNK 0 2.155 2.405 0.621 0.00 0.00 H+0 HETATM 58 H UNK 0 0.204 1.626 1.486 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.896 2.325 1.368 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.045 2.523 -1.942 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.623 3.547 -0.687 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.513 2.413 -1.770 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.355 2.001 -0.028 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.543 -1.436 2.172 0.00 0.00 H+0 HETATM 65 H UNK 0 1.080 -1.654 1.492 0.00 0.00 H+0 HETATM 66 H UNK 0 0.672 -0.151 2.457 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 30 35 CONECT 6 5 7 11 40 CONECT 7 6 8 34 41 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 6 CONECT 12 11 42 43 44 CONECT 13 11 14 45 46 CONECT 14 13 15 35 47 CONECT 15 14 16 18 17 CONECT 16 15 17 48 49 CONECT 17 16 15 CONECT 18 15 19 26 CONECT 19 18 20 50 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 25 26 CONECT 24 23 51 52 53 CONECT 25 23 54 55 56 CONECT 26 23 27 18 CONECT 27 26 28 57 CONECT 28 27 29 35 58 CONECT 29 28 30 CONECT 30 29 31 32 5 CONECT 31 30 59 CONECT 32 30 33 34 60 CONECT 33 32 61 62 63 CONECT 34 32 7 CONECT 35 28 36 5 14 CONECT 36 35 64 65 66 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 6 CONECT 41 7 CONECT 42 12 CONECT 43 12 CONECT 44 12 CONECT 45 13 CONECT 46 13 CONECT 47 14 CONECT 48 16 CONECT 49 16 CONECT 50 19 CONECT 51 24 CONECT 52 24 CONECT 53 24 CONECT 54 25 CONECT 55 25 CONECT 56 25 CONECT 57 27 CONECT 58 28 CONECT 59 31 CONECT 60 32 CONECT 61 33 CONECT 62 33 CONECT 63 33 CONECT 64 36 CONECT 65 36 CONECT 66 36 MASTER 0 0 0 0 0 0 0 0 66 0 144 0 END SMILES for NP0015375 (Purpurogenolide D)[H]O[C@]12O[C@]3([H])C([H])=C4C(=C([H])C(=O)OC4(C([H])([H])[H])C([H])([H])[H])[C@@]4(OC4([H])[H])[C@@]4([H])C([H])([H])[C@@]5(C(=O)O[C@]([H])(O[C@@]1([H])C([H])([H])[H])[C@]5([H])[C@@]2(C(=O)OC([H])([H])[H])[C@]34C([H])([H])[H])C([H])([H])[H] INCHI for NP0015375 (Purpurogenolide D)InChI=1S/C26H30O10/c1-11-26(30)25(20(29)31-6)17-18(33-11)34-19(28)22(17,4)9-14-23(25,5)15(35-26)7-12-13(24(14)10-32-24)8-16(27)36-21(12,2)3/h7-8,11,14-15,17-18,30H,9-10H2,1-6H3/t11-,14-,15+,17-,18-,22-,23-,24+,25+,26-/m0/s1 3D Structure for NP0015375 (Purpurogenolide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H30O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.5160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.18390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (1S,2S,10R,12R,13S,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxo-6,11,14,16-tetraoxaspiro[hexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosane-2,2'-oxirane]-3,8-diene-20-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (1S,2S,10R,12R,13S,15S,18S,19S,20R,21R)-12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxo-6,11,14,16-tetraoxaspiro[hexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosane-2,2'-oxirane]-3,8-diene-20-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)[C@@]12[C@H]3[C@@H]4OC(=O)[C@@]3(C)C[C@@H]3[C@@]5(CO5)C5=CC(=O)OC(C)(C)C5=C[C@@H](O[C@@]1(O)[C@H](C)O4)[C@@]23C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H30O10/c1-11-26(30)25(20(29)31-6)17-18(33-11)34-19(28)22(17,4)9-14-23(25,5)15(35-26)7-12-13(24(14)10-32-24)8-16(27)36-21(12,2)3/h7-8,11,14-15,17-18,30H,9-10H2,1-6H3/t11-,14-,15+,17-,18-,22-,23-,24+,25+,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DVNMUVHPUGDIPW-AAYWPADASA-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 | NPA021948 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 76780965 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 134153468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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