Showing NP-Card for (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] (NP0336472)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 06:24:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 06:24:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336472 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside]. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])Mrv2104 05262308562D 68 74 0 0 0 0 999 V2000 -0.8689 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 2.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 3.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 2.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 4.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 3.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 0.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -0.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -1.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -2.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -0.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 -1.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 -0.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -3.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -3.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -4.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -3.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 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 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 45 59 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 57 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 53 54 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 67 1 0 0 0 0 62 63 1 0 0 0 0 62 66 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 68 1 0 0 0 0 M END 3D MOL for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])3D SDF for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])Mrv2104 05262308562D 68 74 0 0 0 0 999 V2000 -0.8689 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 2.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 3.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 2.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 4.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 3.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 0.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -0.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -1.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -2.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -0.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 -1.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 -0.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -3.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -3.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -4.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -3.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 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 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 45 59 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 57 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 53 54 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 67 1 0 0 0 0 62 63 1 0 0 0 0 62 66 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 68 1 0 0 0 0 M END > <DATABASE_ID> NP0336472 > <DATABASE_NAME> NP-MRD > <SMILES> CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3 > <INCHI_KEY> SDJJKTYFMLJFRO-UHFFFAOYNA-N > <FORMULA> C48H80O20 > <MOLECULAR_WEIGHT> 977.148 > <EXACT_MASS> 976.524294976 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 148 > <JCHEM_AVERAGE_POLARIZABILITY> 103.46472907890507 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 7-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-one > <JCHEM_LOGP> -1.9833578216666663 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.205912544758574 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.759511820046106 > <JCHEM_PKA_STRONGEST_BASIC> -3.612182608900961 > <JCHEM_POLAR_SURFACE_AREA> 335.44 > <JCHEM_REFRACTIVITY> 236.80110000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 7-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-10-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])PDB for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -1.622 3.913 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.622 2.372 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.289 1.601 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.042 2.372 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.042 3.913 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.289 4.681 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.375 1.601 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.705 2.372 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.705 3.913 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.375 4.681 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.033 4.681 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.033 6.215 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.705 6.980 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.375 6.215 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.490 4.209 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.386 5.449 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.490 6.685 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.490 8.226 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.823 8.994 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.156 8.226 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.489 8.994 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 11.822 8.226 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.155 8.994 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 7.823 10.535 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.157 8.994 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 6.490 9.767 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 11.822 6.685 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 13.155 7.456 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 8.928 5.449 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 5.033 7.756 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.033 3.140 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 1.042 6.980 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 2.375 3.140 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.059 0.268 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.479 0.268 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.958 1.601 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.356 0.112 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.841 -0.299 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.228 -1.792 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.132 -2.873 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.649 -2.465 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.264 -0.977 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.777 -0.572 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -1.550 -3.546 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -4.519 -4.365 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.713 -2.203 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.812 -1.121 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.148 -0.350 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.148 1.190 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -10.484 1.961 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.820 1.190 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.820 -0.350 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.484 -1.121 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.484 -2.662 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -13.155 -1.121 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -13.155 1.961 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.484 3.502 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -11.820 4.273 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.519 -5.907 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.855 -6.680 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.855 -8.223 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.519 -8.994 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.186 -8.223 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.186 -6.680 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.850 -8.994 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.519 -10.535 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.191 -8.994 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.850 -5.912 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 36 CONECT 3 2 4 34 35 CONECT 4 3 5 7 CONECT 5 4 6 10 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 5 9 14 33 CONECT 11 9 12 15 31 CONECT 12 11 13 17 30 CONECT 13 12 14 CONECT 14 10 13 32 CONECT 15 11 16 CONECT 16 15 17 29 CONECT 17 12 16 18 CONECT 18 17 19 25 26 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 27 28 CONECT 23 22 CONECT 24 19 CONECT 25 18 CONECT 26 18 CONECT 27 22 CONECT 28 22 CONECT 29 16 CONECT 30 12 CONECT 31 11 CONECT 32 14 CONECT 33 10 CONECT 34 3 CONECT 35 3 CONECT 36 2 37 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 46 CONECT 40 39 41 45 CONECT 41 40 42 44 CONECT 42 37 41 43 CONECT 43 42 CONECT 44 41 CONECT 45 40 59 CONECT 46 39 47 CONECT 47 46 48 CONECT 48 47 49 53 CONECT 49 48 50 CONECT 50 49 51 57 CONECT 51 50 52 56 CONECT 52 51 53 55 CONECT 53 48 52 54 CONECT 54 53 CONECT 55 52 CONECT 56 51 CONECT 57 50 58 CONECT 58 57 CONECT 59 45 60 64 CONECT 60 59 61 CONECT 61 60 62 67 CONECT 62 61 63 66 CONECT 63 62 64 65 CONECT 64 59 63 68 CONECT 65 63 CONECT 66 62 CONECT 67 61 CONECT 68 64 MASTER 0 0 0 0 0 0 0 0 68 0 148 0 END 3D PDB for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])SMILES for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O INCHI for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])InChI=1/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3 Structure for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])3D Structure for NP0336472 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C48H80O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 977.1480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 976.52429 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 7-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 7-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SDJJKTYFMLJFRO-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |