Showing NP-Card for boscartol D (NP0042948)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:29:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042948 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | boscartol D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | boscartol D is found in Boswellia carterii. It was first documented in 2013 (Wang, Y. -G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042948 (boscartol D)Mrv1652306212102293D 58 60 0 0 0 0 999 V2000 3.1505 2.4746 3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 2.0423 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 1.4731 1.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2681 0.0054 1.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1088 -0.1222 0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7059 0.2334 0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4832 0.7254 1.9688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1477 2.1249 2.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2176 2.8497 3.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1663 2.4196 2.6541 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0072 0.9186 2.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0682 0.4078 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.2114 3.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.2158 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0866 -2.2770 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -1.7266 -1.1746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.2956 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -1.7633 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.2846 -1.8523 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3049 -1.2057 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -3.5874 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -2.5258 -3.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -2.7633 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.7190 -3.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 2.9123 4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.4084 3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.5390 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 2.1038 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.5803 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.4050 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 0.2192 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 0.8273 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 0.0379 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 2.6740 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 2.5262 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 3.9367 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 2.6372 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.9608 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.6706 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 0.5573 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 0.9156 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.4776 4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.6063 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.9441 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -3.1489 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.8904 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -3.2081 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -0.8541 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -0.9731 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -0.2795 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -1.5257 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -3.4712 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.3993 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 -3.9234 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -3.1974 -3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -2.8153 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -1.7887 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -3.5577 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 1 0 0 0 3 4 1 0 0 0 0 7 33 1 1 0 0 0 7 6 1 0 0 0 0 14 15 1 1 0 0 0 8 9 1 0 0 0 0 8 34 1 6 0 0 0 9 10 1 0 0 0 0 6 32 1 6 0 0 0 10 11 1 0 0 0 0 5 31 1 6 0 0 0 11 7 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 2 0 0 0 0 4 5 1 0 0 0 0 2 1 2 3 0 0 0 6 5 1 0 0 0 0 14 6 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 5 14 1 0 0 0 0 19 21 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 19 22 1 6 0 0 0 2 3 1 0 0 0 0 16 23 1 0 0 0 0 8 2 1 0 0 0 0 23 24 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 6 0 0 0 18 48 1 0 0 0 0 17 47 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END 3D MOL for NP0042948 (boscartol D)RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 3.1505 2.4746 3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 2.0423 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 1.4731 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 0.0054 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -0.1222 0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7059 0.2334 0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4832 0.7254 1.9688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1477 2.1249 2.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2176 2.8497 3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.4196 2.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 0.9186 2.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0682 0.4078 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.2114 3.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.2158 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0866 -2.2770 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -1.7266 -1.1746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.2956 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -1.7633 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.2846 -1.8523 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3049 -1.2057 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -3.5874 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -2.5258 -3.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -2.7633 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.7190 -3.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 2.9123 4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.4084 3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.5390 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 2.1038 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.5803 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.4050 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 0.2192 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 0.8273 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 0.0379 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 2.6740 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 2.5262 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 3.9367 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 2.6372 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.9608 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.6706 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 0.5573 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 0.9156 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.4776 4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.6063 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.9441 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -3.1489 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.8904 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -3.2081 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -0.8541 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -0.9731 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -0.2795 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -1.5257 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -3.4712 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.3993 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 -3.9234 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -3.1974 -3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -2.8153 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -1.7887 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -3.5577 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 1 3 4 1 0 7 33 1 1 7 6 1 0 14 15 1 1 8 9 1 0 8 34 1 6 9 10 1 0 6 32 1 6 10 11 1 0 5 31 1 6 11 7 1 0 14 16 1 0 16 17 1 0 18 17 2 0 4 5 1 0 2 1 2 3 6 5 1 0 14 6 1 0 18 19 1 0 20 19 1 0 5 14 1 0 19 21 1 0 7 8 1 0 11 12 1 0 19 22 1 6 2 3 1 0 16 23 1 0 8 2 1 0 23 24 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 1 25 1 0 1 26 1 0 13 42 1 0 15 43 1 0 15 44 1 0 15 45 1 0 16 46 1 6 18 48 1 0 17 47 1 0 20 49 1 0 20 50 1 0 20 51 1 0 21 52 1 0 21 53 1 0 21 54 1 0 12 39 1 0 12 40 1 0 12 41 1 0 22 55 1 0 24 56 1 0 24 57 1 0 24 58 1 0 M END 3D SDF for NP0042948 (boscartol D)Mrv1652306212102293D 58 60 0 0 0 0 999 V2000 3.1505 2.4746 3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 2.0423 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 1.4731 1.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2681 0.0054 1.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1088 -0.1222 0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7059 0.2334 0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4832 0.7254 1.9688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1477 2.1249 2.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2176 2.8497 3.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1663 2.4196 2.6541 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0072 0.9186 2.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0682 0.4078 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.2114 3.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.2158 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0866 -2.2770 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -1.7266 -1.1746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.2956 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -1.7633 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.2846 -1.8523 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3049 -1.2057 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -3.5874 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -2.5258 -3.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -2.7633 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.7190 -3.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 2.9123 4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.4084 3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.5390 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 2.1038 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.5803 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.4050 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 0.2192 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 0.8273 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 0.0379 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 2.6740 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 2.5262 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 3.9367 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 2.6372 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.9608 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.6706 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 0.5573 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 0.9156 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.4776 4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.6063 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.9441 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -3.1489 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.8904 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -3.2081 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -0.8541 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -0.9731 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -0.2795 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -1.5257 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -3.4712 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.3993 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 -3.9234 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -3.1974 -3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -2.8153 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -1.7887 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -3.5577 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 1 0 0 0 3 4 1 0 0 0 0 7 33 1 1 0 0 0 7 6 1 0 0 0 0 14 15 1 1 0 0 0 8 9 1 0 0 0 0 8 34 1 6 0 0 0 9 10 1 0 0 0 0 6 32 1 6 0 0 0 10 11 1 0 0 0 0 5 31 1 6 0 0 0 11 7 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 2 0 0 0 0 4 5 1 0 0 0 0 2 1 2 3 0 0 0 6 5 1 0 0 0 0 14 6 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 5 14 1 0 0 0 0 19 21 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 19 22 1 6 0 0 0 2 3 1 0 0 0 0 16 23 1 0 0 0 0 8 2 1 0 0 0 0 23 24 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 6 0 0 0 18 48 1 0 0 0 0 17 47 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > <DATABASE_ID> NP0042948 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(\C([H])=C(/[H])[C@]([H])(OC([H])([H])[H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]3([H])[C@]12[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C21H34O3/c1-13-7-8-15-18(17-14(13)9-12-20(17,4)23)21(15,5)16(24-6)10-11-19(2,3)22/h10-11,14-18,22-23H,1,7-9,12H2,2-6H3/b11-10+/t14-,15+,16-,17+,18+,20-,21+/m0/s1 > <INCHI_KEY> UEGIIVCBJXWWFP-WPFKOEOOSA-N > <FORMULA> C21H34O3 > <MOLECULAR_WEIGHT> 334.5 > <EXACT_MASS> 334.250794955 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 58 > <JCHEM_AVERAGE_POLARIZABILITY> 39.344080862705766 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,1aR,1bR,2S,4aR,7aR)-1-[(1S,2E)-4-hydroxy-1-methoxy-4-methylpent-2-en-1-yl]-1,2-dimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-2-ol > <ALOGPS_LOGP> 3.33 > <JCHEM_LOGP> 2.7872443793333344 > <ALOGPS_LOGS> -4.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.933849609621337 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.022096633732762 > <JCHEM_PKA_STRONGEST_BASIC> -0.640601005011952 > <JCHEM_POLAR_SURFACE_AREA> 49.69 > <JCHEM_REFRACTIVITY> 98.2415 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.60e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,1aR,1bR,2S,4aR,7aR)-1-[(1S,2E)-4-hydroxy-1-methoxy-4-methylpent-2-en-1-yl]-1,2-dimethyl-5-methylidene-octahydrocyclopropa[e]azulen-2-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042948 (boscartol D)RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 3.1505 2.4746 3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 2.0423 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 1.4731 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 0.0054 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -0.1222 0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7059 0.2334 0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4832 0.7254 1.9688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1477 2.1249 2.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2176 2.8497 3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.4196 2.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 0.9186 2.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0682 0.4078 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.2114 3.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.2158 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0866 -2.2770 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -1.7266 -1.1746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8673 -2.2956 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -1.7633 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.2846 -1.8523 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3049 -1.2057 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -3.5874 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -2.5258 -3.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -2.7633 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.7190 -3.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 2.9123 4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.4084 3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.5390 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 2.1038 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.5803 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.4050 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 0.2192 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 0.8273 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 0.0379 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 2.6740 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 2.5262 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 3.9367 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 2.6372 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.9608 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.6706 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 0.5573 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 0.9156 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.4776 4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.6063 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.9441 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -3.1489 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.8904 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -3.2081 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -0.8541 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -0.9731 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -0.2795 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -1.5257 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -3.4712 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.3993 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 -3.9234 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -3.1974 -3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -2.8153 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -1.7887 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -3.5577 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 11 13 1 1 3 4 1 0 7 33 1 1 7 6 1 0 14 15 1 1 8 9 1 0 8 34 1 6 9 10 1 0 6 32 1 6 10 11 1 0 5 31 1 6 11 7 1 0 14 16 1 0 16 17 1 0 18 17 2 0 4 5 1 0 2 1 2 3 6 5 1 0 14 6 1 0 18 19 1 0 20 19 1 0 5 14 1 0 19 21 1 0 7 8 1 0 11 12 1 0 19 22 1 6 2 3 1 0 16 23 1 0 8 2 1 0 23 24 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 1 25 1 0 1 26 1 0 13 42 1 0 15 43 1 0 15 44 1 0 15 45 1 0 16 46 1 6 18 48 1 0 17 47 1 0 20 49 1 0 20 50 1 0 20 51 1 0 21 52 1 0 21 53 1 0 21 54 1 0 12 39 1 0 12 40 1 0 12 41 1 0 22 55 1 0 24 56 1 0 24 57 1 0 24 58 1 0 M END PDB for NP0042948 (boscartol 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 3.151 2.475 3.658 0.00 0.00 C+0 HETATM 2 C UNK 0 2.627 2.042 2.496 0.00 0.00 C+0 HETATM 3 C UNK 0 3.548 1.473 1.423 0.00 0.00 C+0 HETATM 4 C UNK 0 3.268 0.005 1.067 0.00 0.00 C+0 HETATM 5 C UNK 0 2.109 -0.122 0.121 0.00 0.00 C+0 HETATM 6 C UNK 0 0.706 0.233 0.557 0.00 0.00 C+0 HETATM 7 C UNK 0 0.483 0.725 1.969 0.00 0.00 C+0 HETATM 8 C UNK 0 1.148 2.125 2.141 0.00 0.00 C+0 HETATM 9 C UNK 0 0.218 2.850 3.121 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.166 2.420 2.654 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.007 0.919 2.383 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.068 0.408 1.417 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.242 0.211 3.614 0.00 0.00 O+0 HETATM 14 C UNK 0 1.038 -1.216 0.185 0.00 0.00 C+0 HETATM 15 C UNK 0 1.087 -2.277 1.263 0.00 0.00 C+0 HETATM 16 C UNK 0 0.528 -1.727 -1.175 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.867 -2.296 -1.151 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.916 -1.763 -1.805 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.332 -2.285 -1.852 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.305 -1.206 -1.371 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.587 -3.587 -1.088 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.615 -2.526 -3.232 0.00 0.00 O+0 HETATM 23 O UNK 0 1.414 -2.763 -1.613 0.00 0.00 O+0 HETATM 24 C UNK 0 1.661 -2.719 -3.012 0.00 0.00 C+0 HETATM 25 H UNK 0 2.552 2.912 4.449 0.00 0.00 H+0 HETATM 26 H UNK 0 4.217 2.408 3.857 0.00 0.00 H+0 HETATM 27 H UNK 0 4.590 1.539 1.762 0.00 0.00 H+0 HETATM 28 H UNK 0 3.480 2.104 0.528 0.00 0.00 H+0 HETATM 29 H UNK 0 3.146 -0.580 1.982 0.00 0.00 H+0 HETATM 30 H UNK 0 4.150 -0.405 0.560 0.00 0.00 H+0 HETATM 31 H UNK 0 2.408 0.219 -0.868 0.00 0.00 H+0 HETATM 32 H UNK 0 0.145 0.827 -0.160 0.00 0.00 H+0 HETATM 33 H UNK 0 0.946 0.038 2.686 0.00 0.00 H+0 HETATM 34 H UNK 0 1.086 2.674 1.189 0.00 0.00 H+0 HETATM 35 H UNK 0 0.373 2.526 4.157 0.00 0.00 H+0 HETATM 36 H UNK 0 0.340 3.937 3.080 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.922 2.637 3.416 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.425 2.961 1.736 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.963 -0.671 1.259 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.071 0.557 1.833 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.032 0.916 0.448 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.564 0.478 4.259 0.00 0.00 H+0 HETATM 43 H UNK 0 0.074 -2.606 1.519 0.00 0.00 H+0 HETATM 44 H UNK 0 1.551 -1.944 2.193 0.00 0.00 H+0 HETATM 45 H UNK 0 1.654 -3.149 0.922 0.00 0.00 H+0 HETATM 46 H UNK 0 0.567 -0.890 -1.887 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.983 -3.208 -0.574 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.754 -0.854 -2.384 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.161 -0.973 -0.311 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.189 -0.280 -1.947 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.343 -1.526 -1.516 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.411 -3.471 -0.013 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.952 -4.399 -1.462 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.621 -3.923 -1.231 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.980 -3.197 -3.535 0.00 0.00 H+0 HETATM 56 H UNK 0 0.729 -2.815 -3.576 0.00 0.00 H+0 HETATM 57 H UNK 0 2.171 -1.789 -3.280 0.00 0.00 H+0 HETATM 58 H UNK 0 2.313 -3.558 -3.271 0.00 0.00 H+0 CONECT 1 2 25 26 CONECT 2 1 3 8 CONECT 3 4 2 27 28 CONECT 4 3 5 29 30 CONECT 5 31 4 6 14 CONECT 6 7 32 5 14 CONECT 7 33 6 11 8 CONECT 8 9 34 7 2 CONECT 9 8 10 35 36 CONECT 10 9 11 37 38 CONECT 11 13 10 7 12 CONECT 12 11 39 40 41 CONECT 13 11 42 CONECT 14 15 16 6 5 CONECT 15 14 43 44 45 CONECT 16 14 17 23 46 CONECT 17 16 18 47 CONECT 18 17 19 48 CONECT 19 18 20 21 22 CONECT 20 19 49 50 51 CONECT 21 19 52 53 54 CONECT 22 19 55 CONECT 23 16 24 CONECT 24 23 56 57 58 CONECT 25 1 CONECT 26 1 CONECT 27 3 CONECT 28 3 CONECT 29 4 CONECT 30 4 CONECT 31 5 CONECT 32 6 CONECT 33 7 CONECT 34 8 CONECT 35 9 CONECT 36 9 CONECT 37 10 CONECT 38 10 CONECT 39 12 CONECT 40 12 CONECT 41 12 CONECT 42 13 CONECT 43 15 CONECT 44 15 CONECT 45 15 CONECT 46 16 CONECT 47 17 CONECT 48 18 CONECT 49 20 CONECT 50 20 CONECT 51 20 CONECT 52 21 CONECT 53 21 CONECT 54 21 CONECT 55 22 CONECT 56 24 CONECT 57 24 CONECT 58 24 MASTER 0 0 0 0 0 0 0 0 58 0 120 0 END SMILES for NP0042948 (boscartol D)[H]OC(\C([H])=C(/[H])[C@]([H])(OC([H])([H])[H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]3([H])[C@]12[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0042948 (boscartol D)InChI=1S/C21H34O3/c1-13-7-8-15-18(17-14(13)9-12-20(17,4)23)21(15,5)16(24-6)10-11-19(2,3)22/h10-11,14-18,22-23H,1,7-9,12H2,2-6H3/b11-10+/t14-,15+,16-,17+,18+,20-,21+/m0/s1 3D Structure for NP0042948 (boscartol D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H34O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 334.5000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 334.25079 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,1aR,1bR,2S,4aR,7aR)-1-[(1S,2E)-4-hydroxy-1-methoxy-4-methylpent-2-en-1-yl]-1,2-dimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-2-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,1aR,1bR,2S,4aR,7aR)-1-[(1S,2E)-4-hydroxy-1-methoxy-4-methylpent-2-en-1-yl]-1,2-dimethyl-5-methylidene-octahydrocyclopropa[e]azulen-2-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(\C([H])=C(/[H])[C@]([H])(OC([H])([H])[H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]3([H])[C@]12[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H34O3/c1-13-7-8-15-18(17-14(13)9-12-20(17,4)23)21(15,5)16(24-6)10-11-19(2,3)22/h10-11,14-18,22-23H,1,7-9,12H2,2-6H3/b11-10+/t14-,15+,16-,17+,18+,20-,21+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UEGIIVCBJXWWFP-WPFKOEOOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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