Showing NP-Card for Hispidulin 7-O-neohesperidoside (NP0139114)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:39:57 UTC | |||||||||||||||
Updated at | 2022-06-29 19:39:57 UTC | |||||||||||||||
NP-MRD ID | NP0139114 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Hispidulin 7-O-neohesperidoside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139114 (Hispidulin 7-O-neohesperidoside)Mrv1652306292221392D 43 47 0 0 0 0 999 V2000 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 O 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 1 0 0 0 0 2 7 1 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 19 35 1 0 0 0 0 18 36 1 0 0 0 0 36 37 1 0 0 0 0 13 38 1 0 0 0 0 12 39 1 0 0 0 0 11 40 1 0 0 0 0 5 41 1 0 0 0 0 4 42 1 0 0 0 0 3 43 1 0 0 0 0 M END 3D MOL for NP0139114 (Hispidulin 7-O-neohesperidoside)RDKit 3D 75 79 0 0 0 0 0 0 0 0999 V2000 0.8311 -3.7370 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -3.0785 -0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -2.2198 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.8711 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -0.1931 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -0.5116 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0325 0.3305 -0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 0.5770 -0.2658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9895 1.4038 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 1.7340 -1.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 0.6682 -0.9964 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7861 0.7870 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 0.1875 0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5275 0.4132 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0484 0.7930 -0.6009 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8388 -0.2656 -1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 1.5313 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2554 1.5180 -2.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 0.7135 -2.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6226 -0.5966 -2.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.4133 1.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4510 2.7612 0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 1.0400 1.9070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5161 1.1789 3.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -0.3873 1.6536 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8758 -1.2713 1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -0.1231 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -0.6649 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 0.0679 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8669 -0.3920 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 0.5352 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 1.8725 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8651 2.7420 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1511 2.2734 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1936 3.1914 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3945 0.9426 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3059 0.0917 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -1.7339 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -2.5610 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -3.7824 -0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -2.0204 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -2.7708 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 -4.1419 -0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -4.5577 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -4.0816 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -2.9787 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 -1.5394 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -0.3507 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 0.8740 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 2.3530 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 -0.2972 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9204 -0.9122 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1695 -0.3411 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2443 1.4545 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6492 0.4123 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7108 1.4886 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3002 -0.0442 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1345 2.5644 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0807 0.7134 -3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 1.0615 -3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8818 -1.2559 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.1216 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 3.3032 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 1.6945 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.5532 3.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.6598 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -2.0867 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 0.9376 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7738 2.1812 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6843 3.7790 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6769 3.3989 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4080 0.6181 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5377 -0.9452 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9763 -2.1595 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -4.7442 -0.7618 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 8 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 4 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 42 3 1 0 37 31 1 0 25 6 1 0 41 28 1 0 19 11 1 0 1 44 1 0 1 45 1 0 1 46 1 0 6 47 1 6 8 48 1 1 9 49 1 0 9 50 1 0 11 51 1 1 13 52 1 6 14 53 1 0 14 54 1 0 14 55 1 0 15 56 1 1 16 57 1 0 17 58 1 1 18 59 1 0 19 60 1 6 20 61 1 0 21 62 1 1 22 63 1 0 23 64 1 6 24 65 1 0 25 66 1 1 26 67 1 0 27 68 1 0 38 74 1 0 43 75 1 0 32 69 1 0 33 70 1 0 35 71 1 0 36 72 1 0 37 73 1 0 M END 3D SDF for NP0139114 (Hispidulin 7-O-neohesperidoside)Mrv1652306292221392D 43 47 0 0 0 0 999 V2000 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 O 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 1 0 0 0 0 2 7 1 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 19 35 1 0 0 0 0 18 36 1 0 0 0 0 36 37 1 0 0 0 0 13 38 1 0 0 0 0 12 39 1 0 0 0 0 11 40 1 0 0 0 0 5 41 1 0 0 0 0 4 42 1 0 0 0 0 3 43 1 0 0 0 0 M END > <DATABASE_ID> NP0139114 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C28H32O15/c1-10-19(31)22(34)24(36)27(40-10)39-9-17-20(32)23(35)25(37)28(43-17)42-16-8-15-18(21(33)26(16)38-2)13(30)7-14(41-15)11-3-5-12(29)6-4-11/h3-8,10,17,19-20,22-25,27-29,31-37H,9H2,1-2H3 > <INCHI_KEY> HZJDPVVMWCISAC-UHFFFAOYSA-N > <FORMULA> C28H32O15 > <MOLECULAR_WEIGHT> 608.549 > <EXACT_MASS> 608.17412033 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 59.480006784508774 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one > <ALOGPS_LOGP> 0.09 > <JCHEM_LOGP> -0.44297590433333345 > <ALOGPS_LOGS> -2.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.783886234099475 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.829469999872843 > <JCHEM_PKA_STRONGEST_BASIC> -3.6121823516836606 > <JCHEM_POLAR_SURFACE_AREA> 234.28999999999996 > <JCHEM_REFRACTIVITY> 142.39110000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.88e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139114 (Hispidulin 7-O-neohesperidoside)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 -10.669 6.160 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.336 6.930 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.336 8.470 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.002 9.240 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -8.002 6.160 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -5.335 6.160 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.335 4.620 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.001 2.310 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 0.000 4.620 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -5.335 9.240 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -8.002 10.780 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -10.669 9.240 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 43 CONECT 4 3 5 42 CONECT 5 4 6 41 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 15 CONECT 11 10 12 40 CONECT 12 11 13 39 CONECT 13 12 14 38 CONECT 14 13 15 16 CONECT 15 14 10 CONECT 16 14 17 CONECT 17 16 18 22 CONECT 18 17 19 36 CONECT 19 18 20 35 CONECT 20 19 21 26 CONECT 21 20 22 23 CONECT 22 21 17 CONECT 23 21 24 CONECT 24 23 25 28 CONECT 25 24 26 CONECT 26 25 20 27 CONECT 27 26 CONECT 28 24 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 34 CONECT 32 31 33 CONECT 33 32 28 CONECT 34 31 CONECT 35 19 CONECT 36 18 37 CONECT 37 36 CONECT 38 13 CONECT 39 12 CONECT 40 11 CONECT 41 5 CONECT 42 4 CONECT 43 3 MASTER 0 0 0 0 0 0 0 0 43 0 94 0 END SMILES for NP0139114 (Hispidulin 7-O-neohesperidoside)COC1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 INCHI for NP0139114 (Hispidulin 7-O-neohesperidoside)InChI=1S/C28H32O15/c1-10-19(31)22(34)24(36)27(40-10)39-9-17-20(32)23(35)25(37)28(43-17)42-16-8-15-18(21(33)26(16)38-2)13(30)7-14(41-15)11-3-5-12(29)6-4-11/h3-8,10,17,19-20,22-25,27-29,31-37H,9H2,1-2H3 3D Structure for NP0139114 (Hispidulin 7-O-neohesperidoside) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C28H32O15 | |||||||||||||||
Average Mass | 608.5490 Da | |||||||||||||||
Monoisotopic Mass | 608.17412 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C28H32O15/c1-10-19(31)22(34)24(36)27(40-10)39-9-17-20(32)23(35)25(37)28(43-17)42-16-8-15-18(21(33)26(16)38-2)13(30)7-14(41-15)11-3-5-12(29)6-4-11/h3-8,10,17,19-20,22-25,27-29,31-37H,9H2,1-2H3 | |||||||||||||||
InChI Key | HZJDPVVMWCISAC-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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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 | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |