Showing NP-Card for cimilactone C (NP0043392)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:48:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043392 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cimilactone C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CHEMBL2375499 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. cimilactone C is found in Cimicifuga yunnanensis. It was first documented in 2013 (Nian, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2375499. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043392 (cimilactone C)Mrv1652306212102483D 75 80 0 0 0 0 999 V2000 -4.7332 2.4934 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 1.2054 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 0.1288 3.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 1.4172 1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 0.2541 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3999 -0.6103 1.5391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0318 -0.7939 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1617 -0.1204 1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0390 -1.6174 1.6362 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2616 -2.1661 3.0233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0264 -2.4019 3.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9871 -3.3172 3.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1818 -3.4685 3.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -2.8094 1.6057 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -1.5502 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -3.9109 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.5618 0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1060 -2.1734 -0.6278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2759 -2.0135 -1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9924 -0.7819 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3867 -0.5216 -1.3146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2366 -1.8307 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.0250 -2.7735 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6361 0.7644 -2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3229 1.9681 -3.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 2.9274 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 3.8605 -4.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 2.7517 -2.9074 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9996 2.3559 -1.5033 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2125 2.2898 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 1.0099 -1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0654 0.7044 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1353 1.9562 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 2.3143 4.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 3.2163 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 2.8825 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -0.3391 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -1.6137 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -0.2088 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.4869 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 0.2984 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.1056 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.4873 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -1.4469 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -2.8455 4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.3137 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -3.8159 4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.7618 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -1.1836 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -0.7305 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -4.8204 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -4.1837 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -3.5838 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -3.5311 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -1.2501 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -2.9589 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -2.9300 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.9086 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.0687 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -1.6749 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -2.3207 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.5604 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -0.8479 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 0.6111 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 0.1771 -3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 2.0094 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 3.7081 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 3.1514 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 3.2615 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 2.0203 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 1.5526 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 0.2296 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 2.8092 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 2.2919 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 1.7803 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 0 0 0 7 8 1 1 0 0 0 9 8 1 1 0 0 0 9 7 1 0 0 0 0 21 22 1 6 0 0 0 17 18 1 0 0 0 0 32 33 1 1 0 0 0 18 19 1 0 0 0 0 5 4 1 0 0 0 0 19 20 1 0 0 0 0 4 2 1 0 0 0 0 7 20 1 0 0 0 0 2 3 2 0 0 0 0 14 17 1 0 0 0 0 2 1 1 0 0 0 0 32 21 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 31 32 1 0 0 0 0 31 24 1 0 0 0 0 7 6 1 0 0 0 0 20 21 1 0 0 0 0 32 5 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 1 0 0 0 31 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 11 10 1 0 0 0 0 29 30 1 0 0 0 0 14 16 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 31 72 1 1 0 0 0 13 47 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 6 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 17 54 1 6 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 1 0 0 0 5 37 1 6 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 6 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 1 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END 3D MOL for NP0043392 (cimilactone C)RDKit 3D 75 80 0 0 0 0 0 0 0 0999 V2000 -4.7332 2.4934 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 1.2054 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 0.1288 3.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 1.4172 1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 0.2541 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3999 -0.6103 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -0.7939 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1617 -0.1204 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -1.6174 1.6362 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2616 -2.1661 3.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -2.4019 3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -3.3172 3.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1818 -3.4685 3.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -2.8094 1.6057 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -1.5502 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -3.9109 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.5618 0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1060 -2.1734 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 -2.0135 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -0.7819 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3867 -0.5216 -1.3146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2366 -1.8307 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.0250 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 0.7644 -2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3229 1.9681 -3.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 2.9274 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 3.8605 -4.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 2.7517 -2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 2.3559 -1.5033 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2125 2.2898 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 1.0099 -1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0654 0.7044 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1353 1.9562 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 2.3143 4.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 3.2163 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 2.8825 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -0.3391 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -1.6137 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -0.2088 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.4869 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 0.2984 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.1056 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.4873 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -1.4469 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -2.8455 4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.3137 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -3.8159 4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.7618 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -1.1836 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -0.7305 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -4.8204 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -4.1837 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -3.5838 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -3.5311 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -1.2501 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -2.9589 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -2.9300 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.9086 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.0687 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -1.6749 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -2.3207 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.5604 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -0.8479 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 0.6111 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 0.1771 -3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 2.0094 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 3.7081 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 3.1514 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 3.2615 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 2.0203 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 1.5526 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 0.2296 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 2.8092 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 2.2919 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 1.7803 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 7 8 1 1 9 8 1 1 9 7 1 0 21 22 1 6 17 18 1 0 32 33 1 1 18 19 1 0 5 4 1 0 19 20 1 0 4 2 1 0 7 20 1 0 2 3 2 0 14 17 1 0 2 1 1 0 32 21 1 0 9 10 1 0 9 17 1 0 21 23 1 0 23 24 1 0 31 32 1 0 31 24 1 0 7 6 1 0 20 21 1 0 32 5 1 0 5 6 1 0 11 12 1 0 14 15 1 1 31 29 1 0 24 25 1 0 25 26 1 0 26 28 1 0 28 29 1 0 11 10 1 0 29 30 1 0 14 16 1 0 26 27 2 0 12 13 1 0 31 72 1 1 13 47 1 0 11 44 1 0 11 45 1 0 12 46 1 6 10 42 1 0 10 43 1 0 17 54 1 6 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 1 5 37 1 6 6 38 1 0 6 39 1 0 15 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 16 53 1 0 8 40 1 0 8 41 1 0 22 60 1 0 22 61 1 0 22 62 1 0 33 73 1 0 33 74 1 0 33 75 1 0 1 34 1 0 1 35 1 0 1 36 1 0 23 63 1 0 23 64 1 0 24 65 1 6 28 66 1 0 28 67 1 0 29 68 1 1 30 69 1 0 30 70 1 0 30 71 1 0 M END 3D SDF for NP0043392 (cimilactone C)Mrv1652306212102483D 75 80 0 0 0 0 999 V2000 -4.7332 2.4934 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 1.2054 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 0.1288 3.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 1.4172 1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 0.2541 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3999 -0.6103 1.5391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0318 -0.7939 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1617 -0.1204 1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0390 -1.6174 1.6362 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2616 -2.1661 3.0233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0264 -2.4019 3.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9871 -3.3172 3.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1818 -3.4685 3.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -2.8094 1.6057 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -1.5502 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -3.9109 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.5618 0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1060 -2.1734 -0.6278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2759 -2.0135 -1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9924 -0.7819 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3867 -0.5216 -1.3146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2366 -1.8307 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.0250 -2.7735 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6361 0.7644 -2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3229 1.9681 -3.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 2.9274 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 3.8605 -4.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 2.7517 -2.9074 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9996 2.3559 -1.5033 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2125 2.2898 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 1.0099 -1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0654 0.7044 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1353 1.9562 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 2.3143 4.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 3.2163 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 2.8825 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -0.3391 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -1.6137 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -0.2088 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.4869 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 0.2984 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.1056 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.4873 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -1.4469 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -2.8455 4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.3137 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -3.8159 4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.7618 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -1.1836 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -0.7305 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -4.8204 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -4.1837 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -3.5838 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -3.5311 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -1.2501 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -2.9589 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -2.9300 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.9086 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.0687 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -1.6749 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -2.3207 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.5604 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -0.8479 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 0.6111 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 0.1771 -3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 2.0094 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 3.7081 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 3.1514 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 3.2615 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 2.0203 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 1.5526 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 0.2296 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 2.8092 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 2.2919 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 1.7803 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 0 0 0 7 8 1 1 0 0 0 9 8 1 1 0 0 0 9 7 1 0 0 0 0 21 22 1 6 0 0 0 17 18 1 0 0 0 0 32 33 1 1 0 0 0 18 19 1 0 0 0 0 5 4 1 0 0 0 0 19 20 1 0 0 0 0 4 2 1 0 0 0 0 7 20 1 0 0 0 0 2 3 2 0 0 0 0 14 17 1 0 0 0 0 2 1 1 0 0 0 0 32 21 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 31 32 1 0 0 0 0 31 24 1 0 0 0 0 7 6 1 0 0 0 0 20 21 1 0 0 0 0 32 5 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 1 0 0 0 31 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 11 10 1 0 0 0 0 29 30 1 0 0 0 0 14 16 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 31 72 1 1 0 0 0 13 47 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 6 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 17 54 1 6 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 1 0 0 0 5 37 1 6 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 6 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 1 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > <DATABASE_ID> NP0043392 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]5([H])C([H])([H])[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H42O5/c1-15-11-22(31)33-17-12-25(5)19-8-7-18-24(3,4)20(30)9-10-27(18)14-28(19,27)13-21(32-16(2)29)26(25,6)23(15)17/h15,17-21,23,30H,7-14H2,1-6H3/t15-,17+,18+,19+,20+,21-,23+,25+,26-,27-,28+/m1/s1 > <INCHI_KEY> RPOZCCBNIDBVCM-JTODIARKSA-N > <FORMULA> C28H42O5 > <MOLECULAR_WEIGHT> 458.639 > <EXACT_MASS> 458.303224452 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 52.30992345658931 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-3-yl acetate > <ALOGPS_LOGP> 3.92 > <JCHEM_LOGP> 3.578295675333333 > <ALOGPS_LOGS> -5.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.489408973617042 > <JCHEM_PKA_STRONGEST_BASIC> -0.8351319527990101 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 123.26429999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.38e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043392 (cimilactone C)RDKit 3D 75 80 0 0 0 0 0 0 0 0999 V2000 -4.7332 2.4934 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 1.2054 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 0.1288 3.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 1.4172 1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 0.2541 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3999 -0.6103 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -0.7939 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1617 -0.1204 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -1.6174 1.6362 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2616 -2.1661 3.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -2.4019 3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -3.3172 3.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1818 -3.4685 3.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -2.8094 1.6057 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2103 -1.5502 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -3.9109 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.5618 0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1060 -2.1734 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 -2.0135 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -0.7819 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3867 -0.5216 -1.3146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2366 -1.8307 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.0250 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 0.7644 -2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3229 1.9681 -3.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 2.9274 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 3.8605 -4.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 2.7517 -2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 2.3559 -1.5033 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2125 2.2898 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 1.0099 -1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0654 0.7044 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1353 1.9562 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 2.3143 4.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 3.2163 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 2.8825 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -0.3391 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -1.6137 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -0.2088 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.4869 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 0.2984 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.1056 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.4873 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -1.4469 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -2.8455 4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.3137 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -3.8159 4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.7618 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -1.1836 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -0.7305 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -4.8204 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -4.1837 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -3.5838 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -3.5311 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -1.2501 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -2.9589 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -2.9300 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.9086 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.0687 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -1.6749 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -2.3207 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.5604 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -0.8479 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 0.6111 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 0.1771 -3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 2.0094 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 3.7081 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 3.1514 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 3.2615 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 2.0203 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 1.5526 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 0.2296 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 2.8092 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 2.2919 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 1.7803 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 7 8 1 1 9 8 1 1 9 7 1 0 21 22 1 6 17 18 1 0 32 33 1 1 18 19 1 0 5 4 1 0 19 20 1 0 4 2 1 0 7 20 1 0 2 3 2 0 14 17 1 0 2 1 1 0 32 21 1 0 9 10 1 0 9 17 1 0 21 23 1 0 23 24 1 0 31 32 1 0 31 24 1 0 7 6 1 0 20 21 1 0 32 5 1 0 5 6 1 0 11 12 1 0 14 15 1 1 31 29 1 0 24 25 1 0 25 26 1 0 26 28 1 0 28 29 1 0 11 10 1 0 29 30 1 0 14 16 1 0 26 27 2 0 12 13 1 0 31 72 1 1 13 47 1 0 11 44 1 0 11 45 1 0 12 46 1 6 10 42 1 0 10 43 1 0 17 54 1 6 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 1 5 37 1 6 6 38 1 0 6 39 1 0 15 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 16 53 1 0 8 40 1 0 8 41 1 0 22 60 1 0 22 61 1 0 22 62 1 0 33 73 1 0 33 74 1 0 33 75 1 0 1 34 1 0 1 35 1 0 1 36 1 0 23 63 1 0 23 64 1 0 24 65 1 6 28 66 1 0 28 67 1 0 29 68 1 1 30 69 1 0 30 70 1 0 30 71 1 0 M END PDB for NP0043392 (cimilactone C)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 -4.733 2.493 3.479 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.537 1.205 2.740 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.000 0.129 3.088 0.00 0.00 O+0 HETATM 4 O UNK 0 -3.772 1.417 1.633 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.474 0.254 0.826 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.400 -0.610 1.539 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.032 -0.794 0.862 0.00 0.00 C+0 HETATM 8 C UNK 0 0.162 -0.120 1.524 0.00 0.00 C+0 HETATM 9 C UNK 0 0.039 -1.617 1.636 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.262 -2.166 3.023 0.00 0.00 C+0 HETATM 11 C UNK 0 1.026 -2.402 3.803 0.00 0.00 C+0 HETATM 12 C UNK 0 1.987 -3.317 3.043 0.00 0.00 C+0 HETATM 13 O UNK 0 3.182 -3.469 3.810 0.00 0.00 O+0 HETATM 14 C UNK 0 2.318 -2.809 1.606 0.00 0.00 C+0 HETATM 15 C UNK 0 3.210 -1.550 1.656 0.00 0.00 C+0 HETATM 16 C UNK 0 3.137 -3.911 0.890 0.00 0.00 C+0 HETATM 17 C UNK 0 0.965 -2.562 0.851 0.00 0.00 C+0 HETATM 18 C UNK 0 1.106 -2.173 -0.628 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.276 -2.014 -1.256 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.992 -0.782 -0.686 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.387 -0.522 -1.315 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.237 -1.831 -1.313 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.330 -0.025 -2.773 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.636 0.764 -2.982 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.323 1.968 -3.696 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.273 2.927 -3.806 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.166 3.861 -4.592 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.466 2.752 -2.907 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.000 2.356 -1.503 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.213 2.290 -0.574 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.251 1.010 -1.578 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.065 0.704 -0.595 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.135 1.956 -0.497 0.00 0.00 C+0 HETATM 34 H UNK 0 -5.355 2.314 4.360 0.00 0.00 H+0 HETATM 35 H UNK 0 -5.241 3.216 2.835 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.766 2.882 3.807 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.395 -0.339 0.750 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.819 -1.614 1.687 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.248 -0.209 2.548 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.009 0.487 2.408 0.00 0.00 H+0 HETATM 41 H UNK 0 0.946 0.298 0.902 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.819 -3.106 2.925 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.888 -1.487 3.610 0.00 0.00 H+0 HETATM 44 H UNK 0 1.516 -1.447 4.029 0.00 0.00 H+0 HETATM 45 H UNK 0 0.790 -2.845 4.778 0.00 0.00 H+0 HETATM 46 H UNK 0 1.531 -4.314 2.970 0.00 0.00 H+0 HETATM 47 H UNK 0 2.930 -3.816 4.683 0.00 0.00 H+0 HETATM 48 H UNK 0 4.168 -1.762 2.146 0.00 0.00 H+0 HETATM 49 H UNK 0 3.446 -1.184 0.652 0.00 0.00 H+0 HETATM 50 H UNK 0 2.745 -0.731 2.208 0.00 0.00 H+0 HETATM 51 H UNK 0 2.542 -4.820 0.754 0.00 0.00 H+0 HETATM 52 H UNK 0 4.030 -4.184 1.463 0.00 0.00 H+0 HETATM 53 H UNK 0 3.484 -3.584 -0.096 0.00 0.00 H+0 HETATM 54 H UNK 0 0.441 -3.531 0.844 0.00 0.00 H+0 HETATM 55 H UNK 0 1.681 -1.250 -0.754 0.00 0.00 H+0 HETATM 56 H UNK 0 1.637 -2.959 -1.176 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.848 -2.930 -1.074 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.165 -1.909 -2.341 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.358 0.069 -0.974 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.274 -1.675 -1.617 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.258 -2.321 -0.338 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.831 -2.560 -2.024 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.256 -0.848 -3.494 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.455 0.611 -2.953 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.325 0.177 -3.603 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.141 2.009 -3.349 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.001 3.708 -2.864 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.343 3.151 -1.142 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.716 3.261 -0.527 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.927 2.020 0.443 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.943 1.553 -0.924 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.009 0.230 -1.431 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.643 2.809 -0.037 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.776 2.292 -1.474 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.257 1.780 0.127 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 32 6 37 CONECT 6 7 5 38 39 CONECT 7 8 9 20 6 CONECT 8 7 9 40 41 CONECT 9 8 7 10 17 CONECT 10 9 11 42 43 CONECT 11 12 10 44 45 CONECT 12 14 11 13 46 CONECT 13 12 47 CONECT 14 12 17 15 16 CONECT 15 14 48 49 50 CONECT 16 14 51 52 53 CONECT 17 18 14 9 54 CONECT 18 17 19 55 56 CONECT 19 18 20 57 58 CONECT 20 19 7 21 59 CONECT 21 22 32 23 20 CONECT 22 21 60 61 62 CONECT 23 21 24 63 64 CONECT 24 23 31 25 65 CONECT 25 24 26 CONECT 26 25 28 27 CONECT 27 26 CONECT 28 26 29 66 67 CONECT 29 31 28 30 68 CONECT 30 29 69 70 71 CONECT 31 32 24 29 72 CONECT 32 33 21 31 5 CONECT 33 32 73 74 75 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 5 CONECT 38 6 CONECT 39 6 CONECT 40 8 CONECT 41 8 CONECT 42 10 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 13 CONECT 48 15 CONECT 49 15 CONECT 50 15 CONECT 51 16 CONECT 52 16 CONECT 53 16 CONECT 54 17 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 22 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 24 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 30 CONECT 71 30 CONECT 72 31 CONECT 73 33 CONECT 74 33 CONECT 75 33 MASTER 0 0 0 0 0 0 0 0 75 0 160 0 END SMILES for NP0043392 (cimilactone C)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]5([H])C([H])([H])[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043392 (cimilactone C)InChI=1S/C28H42O5/c1-15-11-22(31)33-17-12-25(5)19-8-7-18-24(3,4)20(30)9-10-27(18)14-28(19,27)13-21(32-16(2)29)26(25,6)23(15)17/h15,17-21,23,30H,7-14H2,1-6H3/t15-,17+,18+,19+,20+,21-,23+,25+,26-,27-,28+/m1/s1 3D Structure for NP0043392 (cimilactone C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H42O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 458.6390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 458.30322 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]5([H])C([H])([H])[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H42O5/c1-15-11-22(31)33-17-12-25(5)19-8-7-18-24(3,4)20(30)9-10-27(18)14-28(19,27)13-21(32-16(2)29)26(25,6)23(15)17/h15,17-21,23,30H,7-14H2,1-6H3/t15-,17+,18+,19+,20+,21-,23+,25+,26-,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RPOZCCBNIDBVCM-JTODIARKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 30844146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 73347276 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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