Showing NP-Card for chandonanone D (NP0043099)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:35:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043099 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chandonanone D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | chandonanone D is found in Chandonanthu. It was first documented in 2014 (Li, R.-J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043099 (chandonanone D)Mrv1652306212102353D 61 62 0 0 0 0 999 V2000 -0.2964 2.4448 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 2.5719 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 3.6380 1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.3361 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 1.1522 0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4490 1.8768 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.6352 -0.5381 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6111 1.6342 -1.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4906 1.8678 -2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 3.0806 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 4.3789 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 3.2941 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 0.6500 -3.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.6193 -4.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.5163 -2.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2733 -1.2767 -2.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9647 -3.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3379 -2.2877 -4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 -3.0689 -2.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0910 -4.1050 -1.9726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4592 -4.1601 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.6011 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -3.7870 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -2.7491 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4178 -3.2613 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -1.2739 0.7631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3712 -0.3771 0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2348 1.8853 3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 1.9469 4.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 3.4415 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 1.6904 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 2.9613 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 1.5499 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 1.0520 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6547 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 0.7036 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 2.4062 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 4.8437 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 5.0721 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 4.2686 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 4.0293 -3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 3.6736 -5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 2.3912 -4.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -0.3361 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5803 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 -3.2850 -4.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.2726 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -2.6416 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -3.5747 -3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -5.0998 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -3.9587 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -4.7332 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -4.2667 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -2.8241 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -4.4185 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -2.8140 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -4.2057 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -0.9429 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -1.1694 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -0.6222 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.6368 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 13 9 1 0 0 0 0 7 5 1 0 0 0 0 9 10 2 3 0 0 0 5 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 26 27 1 0 0 0 0 24 25 1 0 0 0 0 21 20 1 0 0 0 0 5 4 1 1 0 0 0 20 19 1 0 0 0 0 13 14 2 0 0 0 0 19 17 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 15 1 0 0 0 0 17 18 1 6 0 0 0 8 7 1 0 0 0 0 22 23 1 0 0 0 0 26 24 1 0 0 0 0 5 6 1 0 0 0 0 24 22 1 0 0 0 0 15 44 1 1 0 0 0 22 21 2 0 0 0 0 4 2 1 0 0 0 0 8 9 1 0 0 0 0 2 1 1 0 0 0 0 15 13 1 0 0 0 0 2 3 2 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 24 56 1 6 0 0 0 21 52 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 25 57 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 M END 3D MOL for NP0043099 (chandonanone D)RDKit 3D 61 62 0 0 0 0 0 0 0 0999 V2000 -0.2964 2.4448 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 2.5719 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 3.6380 1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.3361 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 1.1522 0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4490 1.8768 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.6352 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 1.6342 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 1.8678 -2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 3.0806 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 4.3789 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 3.2941 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 0.6500 -3.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.6193 -4.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.5163 -2.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2733 -1.2767 -2.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9647 -3.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3379 -2.2877 -4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 -3.0689 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -4.1050 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -4.1601 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.6011 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -3.7870 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -2.7491 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4178 -3.2613 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -1.2739 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.3771 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.8853 3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 1.9469 4.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 3.4415 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 1.6904 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 2.9613 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 1.5499 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 1.0520 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6547 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 0.7036 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 2.4062 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 4.8437 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 5.0721 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 4.2686 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 4.0293 -3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 3.6736 -5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 2.3912 -4.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -0.3361 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5803 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 -3.2850 -4.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.2726 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -2.6416 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -3.5747 -3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -5.0998 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -3.9587 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -4.7332 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -4.2667 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -2.8241 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -4.4185 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -2.8140 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -4.2057 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -0.9429 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -1.1694 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -0.6222 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.6368 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 13 9 1 0 7 5 1 0 9 10 2 3 5 27 1 0 10 11 1 0 10 12 1 0 26 27 1 0 24 25 1 0 21 20 1 0 5 4 1 1 20 19 1 0 13 14 2 0 19 17 1 0 15 16 1 0 17 16 1 0 17 15 1 0 17 18 1 6 8 7 1 0 22 23 1 0 26 24 1 0 5 6 1 0 24 22 1 0 15 44 1 1 22 21 2 0 4 2 1 0 8 9 1 0 2 1 1 0 15 13 1 0 2 3 2 0 7 34 1 0 7 35 1 0 27 60 1 0 27 61 1 0 26 58 1 0 26 59 1 0 24 56 1 6 21 52 1 0 20 50 1 0 20 51 1 0 19 48 1 0 19 49 1 0 8 36 1 0 8 37 1 0 11 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 12 43 1 0 25 57 1 0 18 45 1 0 18 46 1 0 18 47 1 0 23 53 1 0 23 54 1 0 23 55 1 0 6 31 1 0 6 32 1 0 6 33 1 0 1 28 1 0 1 29 1 0 1 30 1 0 M END 3D SDF for NP0043099 (chandonanone D)Mrv1652306212102353D 61 62 0 0 0 0 999 V2000 -0.2964 2.4448 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 2.5719 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 3.6380 1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.3361 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 1.1522 0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4490 1.8768 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.6352 -0.5381 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6111 1.6342 -1.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4906 1.8678 -2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 3.0806 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 4.3789 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 3.2941 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 0.6500 -3.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.6193 -4.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.5163 -2.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2733 -1.2767 -2.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9647 -3.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3379 -2.2877 -4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 -3.0689 -2.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0910 -4.1050 -1.9726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4592 -4.1601 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.6011 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -3.7870 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -2.7491 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4178 -3.2613 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -1.2739 0.7631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3712 -0.3771 0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2348 1.8853 3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 1.9469 4.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 3.4415 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 1.6904 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 2.9613 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 1.5499 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 1.0520 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6547 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 0.7036 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 2.4062 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 4.8437 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 5.0721 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 4.2686 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 4.0293 -3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 3.6736 -5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 2.3912 -4.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -0.3361 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5803 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 -3.2850 -4.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.2726 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -2.6416 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -3.5747 -3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -5.0998 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -3.9587 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -4.7332 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -4.2667 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -2.8241 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -4.4185 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -2.8140 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -4.2057 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -0.9429 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -1.1694 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -0.6222 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.6368 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 13 9 1 0 0 0 0 7 5 1 0 0 0 0 9 10 2 3 0 0 0 5 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 26 27 1 0 0 0 0 24 25 1 0 0 0 0 21 20 1 0 0 0 0 5 4 1 1 0 0 0 20 19 1 0 0 0 0 13 14 2 0 0 0 0 19 17 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 15 1 0 0 0 0 17 18 1 6 0 0 0 8 7 1 0 0 0 0 22 23 1 0 0 0 0 26 24 1 0 0 0 0 5 6 1 0 0 0 0 24 22 1 0 0 0 0 15 44 1 1 0 0 0 22 21 2 0 0 0 0 4 2 1 0 0 0 0 8 9 1 0 0 0 0 2 1 1 0 0 0 0 15 13 1 0 0 0 0 2 3 2 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 24 56 1 6 0 0 0 21 52 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 25 57 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 M END > <DATABASE_ID> NP0043099 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@@]2(O[C@@]2([H])C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H34O5/c1-14(2)17-9-12-21(5,26-16(4)23)13-10-18(24)15(3)8-7-11-22(6)20(27-22)19(17)25/h8,18,20,24H,7,9-13H2,1-6H3/b15-8-/t18-,20+,21-,22+/m1/s1 > <INCHI_KEY> YDCIWGCXNIKFHT-CCOBYGPSSA-N > <FORMULA> C22H34O5 > <MOLECULAR_WEIGHT> 378.509 > <EXACT_MASS> 378.240624195 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 61 > <JCHEM_AVERAGE_POLARIZABILITY> 42.71540053027307 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,6R,9R,10Z,14S)-9-hydroxy-6,10,14-trimethyl-2-oxo-3-(propan-2-ylidene)-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl acetate > <ALOGPS_LOGP> 3.51 > <JCHEM_LOGP> 3.607970313 > <ALOGPS_LOGS> -4.45 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.623452560756736 > <JCHEM_PKA_STRONGEST_BASIC> -2.9635011483015834 > <JCHEM_POLAR_SURFACE_AREA> 76.13000000000001 > <JCHEM_REFRACTIVITY> 105.74389999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.35e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,6R,9R,10Z,14S)-9-hydroxy-6,10,14-trimethyl-2-oxo-3-(propan-2-ylidene)-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043099 (chandonanone D)RDKit 3D 61 62 0 0 0 0 0 0 0 0999 V2000 -0.2964 2.4448 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 2.5719 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 3.6380 1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.3361 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 1.1522 0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4490 1.8768 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.6352 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 1.6342 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 1.8678 -2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 3.0806 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 4.3789 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 3.2941 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 0.6500 -3.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.6193 -4.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.5163 -2.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2733 -1.2767 -2.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9647 -3.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3379 -2.2877 -4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 -3.0689 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -4.1050 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -4.1601 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.6011 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -3.7870 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -2.7491 0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4178 -3.2613 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -1.2739 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.3771 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.8853 3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 1.9469 4.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 3.4415 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 1.6904 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 2.9613 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 1.5499 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 1.0520 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6547 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 0.7036 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 2.4062 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 4.8437 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 5.0721 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 4.2686 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 4.0293 -3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 3.6736 -5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 2.3912 -4.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -0.3361 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.5803 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 -3.2850 -4.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.2726 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -2.6416 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -3.5747 -3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -5.0998 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -3.9587 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -4.7332 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -4.2667 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -2.8241 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -4.4185 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -2.8140 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -4.2057 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -0.9429 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -1.1694 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -0.6222 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.6368 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 13 9 1 0 7 5 1 0 9 10 2 3 5 27 1 0 10 11 1 0 10 12 1 0 26 27 1 0 24 25 1 0 21 20 1 0 5 4 1 1 20 19 1 0 13 14 2 0 19 17 1 0 15 16 1 0 17 16 1 0 17 15 1 0 17 18 1 6 8 7 1 0 22 23 1 0 26 24 1 0 5 6 1 0 24 22 1 0 15 44 1 1 22 21 2 0 4 2 1 0 8 9 1 0 2 1 1 0 15 13 1 0 2 3 2 0 7 34 1 0 7 35 1 0 27 60 1 0 27 61 1 0 26 58 1 0 26 59 1 0 24 56 1 6 21 52 1 0 20 50 1 0 20 51 1 0 19 48 1 0 19 49 1 0 8 36 1 0 8 37 1 0 11 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 12 43 1 0 25 57 1 0 18 45 1 0 18 46 1 0 18 47 1 0 23 53 1 0 23 54 1 0 23 55 1 0 6 31 1 0 6 32 1 0 6 33 1 0 1 28 1 0 1 29 1 0 1 30 1 0 M END PDB for NP0043099 (chandonanone D)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.296 2.445 3.755 0.00 0.00 C+0 HETATM 2 C UNK 0 0.268 2.572 2.373 0.00 0.00 C+0 HETATM 3 O UNK 0 0.455 3.638 1.806 0.00 0.00 O+0 HETATM 4 O UNK 0 0.525 1.336 1.872 0.00 0.00 O+0 HETATM 5 C UNK 0 1.095 1.152 0.541 0.00 0.00 C+0 HETATM 6 C UNK 0 2.449 1.877 0.440 0.00 0.00 C+0 HETATM 7 C UNK 0 0.086 1.635 -0.538 0.00 0.00 C+0 HETATM 8 C UNK 0 0.611 1.634 -1.983 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.491 1.868 -2.997 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.006 3.081 -3.319 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.544 4.379 -2.700 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.118 3.294 -4.322 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.950 0.650 -3.753 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.023 0.619 -4.976 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.358 -0.516 -2.933 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.273 -1.277 -2.380 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.075 -1.965 -3.342 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.338 -2.288 -4.607 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.921 -3.069 -2.749 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.091 -4.105 -1.973 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.459 -4.160 -0.512 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.819 -3.601 0.538 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.374 -3.787 1.932 0.00 0.00 C+0 HETATM 24 C UNK 0 0.434 -2.749 0.432 0.00 0.00 C+0 HETATM 25 O UNK 0 1.418 -3.261 1.326 0.00 0.00 O+0 HETATM 26 C UNK 0 0.161 -1.274 0.763 0.00 0.00 C+0 HETATM 27 C UNK 0 1.371 -0.377 0.439 0.00 0.00 C+0 HETATM 28 H UNK 0 -1.235 1.885 3.722 0.00 0.00 H+0 HETATM 29 H UNK 0 0.426 1.947 4.406 0.00 0.00 H+0 HETATM 30 H UNK 0 -0.499 3.442 4.157 0.00 0.00 H+0 HETATM 31 H UNK 0 3.057 1.690 1.333 0.00 0.00 H+0 HETATM 32 H UNK 0 2.326 2.961 0.363 0.00 0.00 H+0 HETATM 33 H UNK 0 3.018 1.550 -0.436 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.839 1.052 -0.465 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.238 2.655 -0.302 0.00 0.00 H+0 HETATM 36 H UNK 0 1.136 0.704 -2.214 0.00 0.00 H+0 HETATM 37 H UNK 0 1.381 2.406 -2.097 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.366 4.844 -2.145 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.222 5.072 -3.484 0.00 0.00 H+0 HETATM 40 H UNK 0 0.292 4.269 -2.007 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.836 4.029 -3.941 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.708 3.674 -5.264 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.698 2.391 -4.530 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.217 -0.336 -2.296 0.00 0.00 H+0 HETATM 45 H UNK 0 0.473 -1.580 -4.808 0.00 0.00 H+0 HETATM 46 H UNK 0 0.111 -3.285 -4.553 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.027 -2.273 -5.458 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.708 -2.642 -2.115 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.444 -3.575 -3.571 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.299 -5.100 -2.388 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.016 -3.959 -2.113 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.366 -4.733 -0.315 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.636 -4.267 2.582 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.654 -2.824 2.369 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.269 -4.418 1.939 0.00 0.00 H+0 HETATM 56 H UNK 0 0.869 -2.814 -0.568 0.00 0.00 H+0 HETATM 57 H UNK 0 1.512 -4.206 1.113 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.723 -0.943 0.211 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.065 -1.169 1.832 0.00 0.00 H+0 HETATM 60 H UNK 0 1.765 -0.622 -0.554 0.00 0.00 H+0 HETATM 61 H UNK 0 2.163 -0.637 1.155 0.00 0.00 H+0 CONECT 1 2 28 29 30 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 7 27 4 6 CONECT 6 5 31 32 33 CONECT 7 5 8 34 35 CONECT 8 7 9 36 37 CONECT 9 13 10 8 CONECT 10 9 11 12 CONECT 11 10 38 39 40 CONECT 12 10 41 42 43 CONECT 13 9 14 15 CONECT 14 13 CONECT 15 16 17 44 13 CONECT 16 15 17 CONECT 17 19 16 15 18 CONECT 18 17 45 46 47 CONECT 19 20 17 48 49 CONECT 20 21 19 50 51 CONECT 21 20 22 52 CONECT 22 23 24 21 CONECT 23 22 53 54 55 CONECT 24 25 26 22 56 CONECT 25 24 57 CONECT 26 27 24 58 59 CONECT 27 5 26 60 61 CONECT 28 1 CONECT 29 1 CONECT 30 1 CONECT 31 6 CONECT 32 6 CONECT 33 6 CONECT 34 7 CONECT 35 7 CONECT 36 8 CONECT 37 8 CONECT 38 11 CONECT 39 11 CONECT 40 11 CONECT 41 12 CONECT 42 12 CONECT 43 12 CONECT 44 15 CONECT 45 18 CONECT 46 18 CONECT 47 18 CONECT 48 19 CONECT 49 19 CONECT 50 20 CONECT 51 20 CONECT 52 21 CONECT 53 23 CONECT 54 23 CONECT 55 23 CONECT 56 24 CONECT 57 25 CONECT 58 26 CONECT 59 26 CONECT 60 27 CONECT 61 27 MASTER 0 0 0 0 0 0 0 0 61 0 124 0 END SMILES for NP0043099 (chandonanone D)[H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@@]2(O[C@@]2([H])C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0043099 (chandonanone D)InChI=1S/C22H34O5/c1-14(2)17-9-12-21(5,26-16(4)23)13-10-18(24)15(3)8-7-11-22(6)20(27-22)19(17)25/h8,18,20,24H,7,9-13H2,1-6H3/b15-8-/t18-,20+,21-,22+/m1/s1 3D Structure for NP0043099 (chandonanone D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H34O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 378.5090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 378.24062 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,6R,9R,10Z,14S)-9-hydroxy-6,10,14-trimethyl-2-oxo-3-(propan-2-ylidene)-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,6R,9R,10Z,14S)-9-hydroxy-6,10,14-trimethyl-2-oxo-3-(propan-2-ylidene)-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@@]2(O[C@@]2([H])C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H34O5/c1-14(2)17-9-12-21(5,26-16(4)23)13-10-18(24)15(3)8-7-11-22(6)20(27-22)19(17)25/h8,18,20,24H,7,9-13H2,1-6H3/b15-8-/t18-,20+,21-,22+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YDCIWGCXNIKFHT-CCOBYGPSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|