Showing NP-Card for Antroquinonol X (NP0016975)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:49:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:24:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antroquinonol X | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Antroquinonol X is found in Antrodia and Taiwanofungus camphoratus. It was first documented in 2017 (PMID: 28898082). Based on a literature review very few articles have been published on Antroquinonol X. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016975 (Antroquinonol X)Mrv1652306242104193D 58 59 0 0 0 0 999 V2000 -6.0760 -2.3657 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -1.1744 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 -0.5391 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 -1.0745 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.4656 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 0.7088 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 1.2388 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.5128 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 0.6323 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 1.1851 -0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 1.3618 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 0.8505 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -0.3911 1.4793 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2715 -1.4551 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -0.0413 0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7196 0.5123 1.5689 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0280 0.8540 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.6667 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 0.0304 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.1467 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6993 -0.1048 -0.8723 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1216 0.2219 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 -0.3452 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -1.2908 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -0.0367 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -0.9780 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -2.4171 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -2.4603 -3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -3.2631 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -1.9912 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 2.3718 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 2.9076 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 3.2519 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 0.7653 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 2.2837 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 1.3842 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.8296 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 -2.3414 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.0701 3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 0.8256 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.9360 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -0.1216 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 1.4600 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 1.3722 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -1.0974 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 0.1492 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.4585 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 1.8190 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 1.6290 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.8200 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.5670 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 0.9203 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -0.8093 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6218 -1.6618 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -2.1296 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 0.1804 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -0.8371 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 0.9140 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 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 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 13 26 1 0 0 0 0 9 3 1 0 0 0 0 26 5 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END 3D MOL for NP0016975 (Antroquinonol X)RDKit 3D 58 59 0 0 0 0 0 0 0 0999 V2000 -6.0760 -2.3657 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -1.1744 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 -0.5391 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 -1.0745 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.4656 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 0.7088 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 1.2388 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.5128 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 0.6323 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 1.1851 -0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 1.3618 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 0.8505 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -0.3911 1.4793 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2715 -1.4551 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -0.0413 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 0.5123 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.8540 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.6667 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 0.0304 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.1467 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -0.1048 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 0.2219 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 -0.3452 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -1.2908 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -0.0367 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -0.9780 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -2.4171 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -2.4603 -3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -3.2631 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -1.9912 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 2.3718 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 2.9076 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 3.2519 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 0.7653 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 2.2837 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 1.3842 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.8296 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 -2.3414 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.0701 3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 0.8256 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.9360 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -0.1216 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 1.4600 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 1.3722 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -1.0974 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 0.1492 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.4585 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 1.8190 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 1.6290 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.8200 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.5670 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 0.9203 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -0.8093 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6218 -1.6618 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -2.1296 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 0.1804 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -0.8371 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 0.9140 -0.2486 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 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 23 25 1 0 13 26 1 0 9 3 1 0 26 5 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 8 31 1 0 8 32 1 0 8 33 1 0 10 34 1 0 11 35 1 0 12 36 1 0 14 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 19 45 1 0 19 46 1 0 19 47 1 0 20 48 1 0 20 49 1 0 21 50 1 0 21 51 1 0 22 52 1 0 24 53 1 0 24 54 1 0 24 55 1 0 25 56 1 0 25 57 1 0 25 58 1 0 M END 3D SDF for NP0016975 (Antroquinonol X)Mrv1652306242104193D 58 59 0 0 0 0 999 V2000 -6.0760 -2.3657 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -1.1744 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 -0.5391 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 -1.0745 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.4656 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 0.7088 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 1.2388 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.5128 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 0.6323 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 1.1851 -0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 1.3618 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 0.8505 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -0.3911 1.4793 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2715 -1.4551 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -0.0413 0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7196 0.5123 1.5689 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0280 0.8540 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.6667 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 0.0304 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.1467 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6993 -0.1048 -0.8723 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1216 0.2219 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 -0.3452 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -1.2908 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -0.0367 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -0.9780 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -2.4171 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -2.4603 -3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -3.2631 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -1.9912 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 2.3718 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 2.9076 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 3.2519 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 0.7653 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 2.2837 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 1.3842 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.8296 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 -2.3414 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.0701 3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 0.8256 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.9360 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -0.1216 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 1.4600 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 1.3722 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -1.0974 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 0.1492 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.4585 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 1.8190 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 1.6290 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.8200 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.5670 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 0.9203 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -0.8093 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6218 -1.6618 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -2.1296 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 0.1804 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -0.8371 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 0.9140 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 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 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 13 26 1 0 0 0 0 9 3 1 0 0 0 0 26 5 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 4 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > <DATABASE_ID> NP0016975 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C2=C(O[C@@](C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H32O3/c1-16(2)9-7-10-17(3)11-8-13-23(5)14-12-19-18(4)22(24)21(25-6)15-20(19)26-23/h9,11-12,14-15,24H,7-8,10,13H2,1-6H3/b17-11+/t23-/m0/s1 > <INCHI_KEY> AGUVEQLHXOYHEK-QHCPKHFHSA-N > <FORMULA> C23H32O3 > <MOLECULAR_WEIGHT> 356.506 > <EXACT_MASS> 356.23514489 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 58 > <JCHEM_AVERAGE_POLARIZABILITY> 43.73006854061026 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-7-methoxy-2,5-dimethyl-2H-chromen-6-ol > <ALOGPS_LOGP> 6.21 > <JCHEM_LOGP> 6.323436299999999 > <ALOGPS_LOGS> -5.47 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.682450546215327 > <JCHEM_PKA_STRONGEST_BASIC> -4.599731061191754 > <JCHEM_POLAR_SURFACE_AREA> 38.69 > <JCHEM_REFRACTIVITY> 111.46490000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.20e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-7-methoxy-2,5-dimethylchromen-6-ol > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0016975 (Antroquinonol X)RDKit 3D 58 59 0 0 0 0 0 0 0 0999 V2000 -6.0760 -2.3657 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -1.1744 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 -0.5391 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 -1.0745 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.4656 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 0.7088 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 1.2388 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.5128 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 0.6323 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 1.1851 -0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 1.3618 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 0.8505 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -0.3911 1.4793 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2715 -1.4551 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -0.0413 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 0.5123 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.8540 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.6667 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 0.0304 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.1467 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -0.1048 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 0.2219 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 -0.3452 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -1.2908 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -0.0367 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -0.9780 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -2.4171 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -2.4603 -3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -3.2631 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -1.9912 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 2.3718 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 2.9076 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 3.2519 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 0.7653 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 2.2837 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 1.3842 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.8296 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 -2.3414 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.0701 3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 0.8256 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.9360 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -0.1216 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 1.4600 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 1.3722 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -1.0974 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 0.1492 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.4585 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 1.8190 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 1.6290 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.8200 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.5670 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 0.9203 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -0.8093 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6218 -1.6618 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -2.1296 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 0.1804 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -0.8371 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 0.9140 -0.2486 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 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 23 25 1 0 13 26 1 0 9 3 1 0 26 5 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 8 31 1 0 8 32 1 0 8 33 1 0 10 34 1 0 11 35 1 0 12 36 1 0 14 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 19 45 1 0 19 46 1 0 19 47 1 0 20 48 1 0 20 49 1 0 21 50 1 0 21 51 1 0 22 52 1 0 24 53 1 0 24 54 1 0 24 55 1 0 25 56 1 0 25 57 1 0 25 58 1 0 M END PDB for NP0016975 (Antroquinonol X)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -6.076 -2.366 -2.805 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.472 -1.174 -2.184 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.684 -0.539 -1.209 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.475 -1.075 -0.824 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.680 -0.466 0.136 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.076 0.709 0.744 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.302 1.239 0.344 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.726 2.513 1.008 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.092 0.632 -0.610 0.00 0.00 C+0 HETATM 10 O UNK 0 -7.304 1.185 -0.985 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.248 1.362 1.737 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.084 0.851 2.089 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.599 -0.391 1.479 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.272 -1.455 2.508 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.316 -0.041 0.680 0.00 0.00 C+0 HETATM 16 C UNK 0 0.720 0.512 1.569 0.00 0.00 C+0 HETATM 17 C UNK 0 2.028 0.854 1.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.509 0.667 -0.182 0.00 0.00 C+0 HETATM 19 C UNK 0 1.832 0.030 -1.312 0.00 0.00 C+0 HETATM 20 C UNK 0 3.936 1.147 -0.473 0.00 0.00 C+0 HETATM 21 C UNK 0 4.699 -0.105 -0.872 0.00 0.00 C+0 HETATM 22 C UNK 0 6.122 0.222 -1.186 0.00 0.00 C+0 HETATM 23 C UNK 0 7.072 -0.345 -0.485 0.00 0.00 C+0 HETATM 24 C UNK 0 6.740 -1.291 0.596 0.00 0.00 C+0 HETATM 25 C UNK 0 8.486 -0.037 -0.778 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.471 -0.978 0.541 0.00 0.00 O+0 HETATM 27 H UNK 0 -5.016 -2.417 -3.062 0.00 0.00 H+0 HETATM 28 H UNK 0 -6.672 -2.460 -3.744 0.00 0.00 H+0 HETATM 29 H UNK 0 -6.292 -3.263 -2.154 0.00 0.00 H+0 HETATM 30 H UNK 0 -4.126 -1.991 -1.273 0.00 0.00 H+0 HETATM 31 H UNK 0 -5.992 2.372 2.058 0.00 0.00 H+0 HETATM 32 H UNK 0 -6.580 2.908 0.421 0.00 0.00 H+0 HETATM 33 H UNK 0 -4.905 3.252 0.902 0.00 0.00 H+0 HETATM 34 H UNK 0 -7.889 0.765 -1.670 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.635 2.284 2.170 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.517 1.384 2.851 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.250 -1.830 2.441 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.950 -2.341 2.417 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.444 -1.070 3.549 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.684 0.826 0.036 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.096 -0.936 0.115 0.00 0.00 H+0 HETATM 42 H UNK 0 0.870 -0.122 2.506 0.00 0.00 H+0 HETATM 43 H UNK 0 0.268 1.460 2.026 0.00 0.00 H+0 HETATM 44 H UNK 0 2.732 1.372 1.733 0.00 0.00 H+0 HETATM 45 H UNK 0 1.806 -1.097 -1.215 0.00 0.00 H+0 HETATM 46 H UNK 0 2.437 0.149 -2.276 0.00 0.00 H+0 HETATM 47 H UNK 0 0.857 0.459 -1.589 0.00 0.00 H+0 HETATM 48 H UNK 0 3.864 1.819 -1.349 0.00 0.00 H+0 HETATM 49 H UNK 0 4.375 1.629 0.403 0.00 0.00 H+0 HETATM 50 H UNK 0 4.598 -0.820 -0.059 0.00 0.00 H+0 HETATM 51 H UNK 0 4.279 -0.567 -1.784 0.00 0.00 H+0 HETATM 52 H UNK 0 6.370 0.920 -1.985 0.00 0.00 H+0 HETATM 53 H UNK 0 6.062 -0.809 1.361 0.00 0.00 H+0 HETATM 54 H UNK 0 7.622 -1.662 1.137 0.00 0.00 H+0 HETATM 55 H UNK 0 6.147 -2.130 0.169 0.00 0.00 H+0 HETATM 56 H UNK 0 8.570 0.180 -1.868 0.00 0.00 H+0 HETATM 57 H UNK 0 9.181 -0.837 -0.465 0.00 0.00 H+0 HETATM 58 H UNK 0 8.746 0.914 -0.249 0.00 0.00 H+0 CONECT 1 2 27 28 29 CONECT 2 1 3 CONECT 3 2 4 9 CONECT 4 3 5 30 CONECT 5 4 6 26 CONECT 6 5 7 11 CONECT 7 6 8 9 CONECT 8 7 31 32 33 CONECT 9 7 10 3 CONECT 10 9 34 CONECT 11 6 12 35 CONECT 12 11 13 36 CONECT 13 12 14 15 26 CONECT 14 13 37 38 39 CONECT 15 13 16 40 41 CONECT 16 15 17 42 43 CONECT 17 16 18 44 CONECT 18 17 19 20 CONECT 19 18 45 46 47 CONECT 20 18 21 48 49 CONECT 21 20 22 50 51 CONECT 22 21 23 52 CONECT 23 22 24 25 CONECT 24 23 53 54 55 CONECT 25 23 56 57 58 CONECT 26 13 5 CONECT 27 1 CONECT 28 1 CONECT 29 1 CONECT 30 4 CONECT 31 8 CONECT 32 8 CONECT 33 8 CONECT 34 10 CONECT 35 11 CONECT 36 12 CONECT 37 14 CONECT 38 14 CONECT 39 14 CONECT 40 15 CONECT 41 15 CONECT 42 16 CONECT 43 16 CONECT 44 17 CONECT 45 19 CONECT 46 19 CONECT 47 19 CONECT 48 20 CONECT 49 20 CONECT 50 21 CONECT 51 21 CONECT 52 22 CONECT 53 24 CONECT 54 24 CONECT 55 24 CONECT 56 25 CONECT 57 25 CONECT 58 25 MASTER 0 0 0 0 0 0 0 0 58 0 118 0 END SMILES for NP0016975 (Antroquinonol X)[H]OC1=C(C2=C(O[C@@](C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H])C([H])([H])[H] INCHI for NP0016975 (Antroquinonol X)InChI=1S/C23H32O3/c1-16(2)9-7-10-17(3)11-8-13-23(5)14-12-19-18(4)22(24)21(25-6)15-20(19)26-23/h9,11-12,14-15,24H,7-8,10,13H2,1-6H3/b17-11+/t23-/m0/s1 3D Structure for NP0016975 (Antroquinonol X) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H32O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 356.5060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 356.23514 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-7-methoxy-2,5-dimethyl-2H-chromen-6-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-7-methoxy-2,5-dimethylchromen-6-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(O)C(C)=C2C=C[C@](C)(CCC=C(C)CCC=C(C)C)OC2=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H32O3/c1-16(2)9-7-10-17(3)11-8-13-23(5)14-12-19-18(4)22(24)21(25-6)15-20(19)26-23/h9,11-12,14-15,24H,7-8,10,13H2,1-6H3/t23-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AGUVEQLHXOYHEK-QHCPKHFHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA022432 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441666 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589783 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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