Showing NP-Card for Actephilol A (NP0025449)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:34:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025449 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Actephilol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Actephilol A is found in Acetephila excelsa. It was first documented in 2001 (Ovenden, S. P. B., et al.). Based on a literature review very few articles have been published on Actephilol A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025449 (Actephilol A)Mrv1652306192119343D 75 81 0 0 0 0 999 V2000 -2.7346 4.3241 -6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 4.8811 -5.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 4.1399 -4.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.8461 -4.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 2.1062 -3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.7817 -3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 0.1322 -4.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.0800 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 0.6623 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.9535 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 2.7163 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 4.0522 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 4.7291 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 6.0218 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 6.6348 -1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 6.7082 -3.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 8.0964 -3.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 6.0652 -4.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 4.7544 -4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 0.0439 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.3695 -0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3961 -1.8647 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.9567 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.4449 3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -2.8220 3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -3.3019 5.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -2.7039 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.0650 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -2.9348 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 -3.3351 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -2.4194 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -2.2288 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -2.0610 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -2.2039 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -1.4974 2.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2829 -0.2236 2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -2.5933 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -1.1512 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.5172 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -1.7122 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5808 -3.1507 -0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -3.6008 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.1756 -1.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 3.4239 -7.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 4.1229 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 5.0632 -7.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 2.3903 -5.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.0580 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 0.7165 -4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -0.8832 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 2.3489 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 4.2438 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 6.0321 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 8.1021 -3.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 8.7770 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 8.4858 -4.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 6.6000 -5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.8376 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -2.5183 4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -3.3278 5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -3.4541 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 -3.7421 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -4.1093 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -2.4674 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 -2.4960 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -1.6465 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.3929 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 0.1386 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 0.5889 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -2.3215 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -3.5465 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -2.7719 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -3.3580 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -3.1815 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -4.6892 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 2 0 0 0 0 13 12 1 0 0 0 0 8 6 1 0 0 0 0 6 5 2 0 0 0 0 23 22 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 27 25 1 0 0 0 0 11 10 2 0 0 0 0 25 24 2 0 0 0 0 24 23 1 0 0 0 0 10 9 1 0 0 0 0 35 38 1 0 0 0 0 27 34 2 0 0 0 0 38 40 1 0 0 0 0 34 33 1 0 0 0 0 11 5 1 0 0 0 0 33 31 2 0 0 0 0 21 20 1 0 0 0 0 31 29 1 0 0 0 0 5 4 1 0 0 0 0 29 28 2 0 0 0 0 28 27 1 0 0 0 0 40 43 1 0 0 0 0 31 32 1 0 0 0 0 4 3 2 0 0 0 0 38 39 2 0 0 0 0 3 19 1 0 0 0 0 25 26 1 0 0 0 0 12 11 1 0 0 0 0 35 36 1 1 0 0 0 43 8 1 0 0 0 0 35 37 1 0 0 0 0 9 20 1 0 0 0 0 29 30 1 0 0 0 0 12 19 2 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 3 2 1 0 0 0 0 19 18 1 0 0 0 0 14 15 1 0 0 0 0 21 40 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 2 1 1 0 0 0 0 9 8 2 0 0 0 0 21 58 1 6 0 0 0 16 14 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 10 51 1 0 0 0 0 4 47 1 0 0 0 0 18 57 1 0 0 0 0 13 52 1 0 0 0 0 24 59 1 0 0 0 0 33 66 1 0 0 0 0 28 61 1 0 0 0 0 32 65 1 0 0 0 0 26 60 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M END 3D MOL for NP0025449 (Actephilol A)RDKit 3D 75 81 0 0 0 0 0 0 0 0999 V2000 -2.7346 4.3241 -6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 4.8811 -5.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 4.1399 -4.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.8461 -4.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 2.1062 -3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.7817 -3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 0.1322 -4.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.0800 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 0.6623 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.9535 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 2.7163 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 4.0522 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 4.7291 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 6.0218 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 6.6348 -1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 6.7082 -3.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 8.0964 -3.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 6.0652 -4.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 4.7544 -4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 0.0439 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.3695 -0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3961 -1.8647 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.9567 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.4449 3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -2.8220 3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -3.3019 5.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -2.7039 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.0650 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -2.9348 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 -3.3351 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -2.4194 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -2.2288 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -2.0610 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -2.2039 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -1.4974 2.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2829 -0.2236 2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -2.5933 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -1.1512 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.5172 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -1.7122 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5808 -3.1507 -0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -3.6008 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.1756 -1.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 3.4239 -7.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 4.1229 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 5.0632 -7.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 2.3903 -5.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.0580 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 0.7165 -4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -0.8832 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 2.3489 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 4.2438 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 6.0321 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 8.1021 -3.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 8.7770 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 8.4858 -4.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 6.6000 -5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.8376 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -2.5183 4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -3.3278 5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -3.4541 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 -3.7421 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -4.1093 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -2.4674 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 -2.4960 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -1.6465 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.3929 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 0.1386 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 0.5889 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -2.3215 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -3.5465 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -2.7719 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -3.3580 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -3.1815 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -4.6892 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 2 0 13 12 1 0 8 6 1 0 6 5 2 0 23 22 2 0 22 34 1 0 23 35 1 0 27 25 1 0 11 10 2 0 25 24 2 0 24 23 1 0 10 9 1 0 35 38 1 0 27 34 2 0 38 40 1 0 34 33 1 0 11 5 1 0 33 31 2 0 21 20 1 0 31 29 1 0 5 4 1 0 29 28 2 0 28 27 1 0 40 43 1 0 31 32 1 0 4 3 2 0 38 39 2 0 3 19 1 0 25 26 1 0 12 11 1 0 35 36 1 1 43 8 1 0 35 37 1 0 9 20 1 0 29 30 1 0 12 19 2 0 6 7 1 0 21 22 1 0 3 2 1 0 19 18 1 0 14 15 1 0 21 40 1 0 16 17 1 0 18 16 2 0 2 1 1 0 9 8 2 0 21 58 1 6 16 14 1 0 40 41 1 6 41 42 1 0 10 51 1 0 4 47 1 0 18 57 1 0 13 52 1 0 24 59 1 0 33 66 1 0 28 61 1 0 32 65 1 0 26 60 1 0 36 67 1 0 36 68 1 0 36 69 1 0 37 70 1 0 37 71 1 0 37 72 1 0 30 62 1 0 30 63 1 0 30 64 1 0 7 48 1 0 7 49 1 0 7 50 1 0 15 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 1 44 1 0 1 45 1 0 1 46 1 0 42 73 1 0 42 74 1 0 42 75 1 0 M END 3D SDF for NP0025449 (Actephilol A)Mrv1652306192119343D 75 81 0 0 0 0 999 V2000 -2.7346 4.3241 -6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 4.8811 -5.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 4.1399 -4.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.8461 -4.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 2.1062 -3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.7817 -3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 0.1322 -4.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.0800 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 0.6623 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.9535 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 2.7163 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 4.0522 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 4.7291 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 6.0218 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 6.6348 -1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 6.7082 -3.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 8.0964 -3.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 6.0652 -4.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 4.7544 -4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 0.0439 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.3695 -0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3961 -1.8647 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.9567 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.4449 3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -2.8220 3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -3.3019 5.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -2.7039 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.0650 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -2.9348 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 -3.3351 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -2.4194 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -2.2288 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -2.0610 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -2.2039 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -1.4974 2.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2829 -0.2236 2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -2.5933 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -1.1512 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.5172 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -1.7122 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5808 -3.1507 -0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -3.6008 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.1756 -1.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 3.4239 -7.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 4.1229 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 5.0632 -7.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 2.3903 -5.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.0580 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 0.7165 -4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -0.8832 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 2.3489 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 4.2438 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 6.0321 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 8.1021 -3.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 8.7770 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 8.4858 -4.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 6.6000 -5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.8376 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -2.5183 4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -3.3278 5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -3.4541 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 -3.7421 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -4.1093 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -2.4674 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 -2.4960 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -1.6465 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.3929 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 0.1386 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 0.5889 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -2.3215 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -3.5465 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -2.7719 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -3.3580 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -3.1815 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -4.6892 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 2 0 0 0 0 13 12 1 0 0 0 0 8 6 1 0 0 0 0 6 5 2 0 0 0 0 23 22 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 27 25 1 0 0 0 0 11 10 2 0 0 0 0 25 24 2 0 0 0 0 24 23 1 0 0 0 0 10 9 1 0 0 0 0 35 38 1 0 0 0 0 27 34 2 0 0 0 0 38 40 1 0 0 0 0 34 33 1 0 0 0 0 11 5 1 0 0 0 0 33 31 2 0 0 0 0 21 20 1 0 0 0 0 31 29 1 0 0 0 0 5 4 1 0 0 0 0 29 28 2 0 0 0 0 28 27 1 0 0 0 0 40 43 1 0 0 0 0 31 32 1 0 0 0 0 4 3 2 0 0 0 0 38 39 2 0 0 0 0 3 19 1 0 0 0 0 25 26 1 0 0 0 0 12 11 1 0 0 0 0 35 36 1 1 0 0 0 43 8 1 0 0 0 0 35 37 1 0 0 0 0 9 20 1 0 0 0 0 29 30 1 0 0 0 0 12 19 2 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 3 2 1 0 0 0 0 19 18 1 0 0 0 0 14 15 1 0 0 0 0 21 40 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 2 1 1 0 0 0 0 9 8 2 0 0 0 0 21 58 1 6 0 0 0 16 14 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 10 51 1 0 0 0 0 4 47 1 0 0 0 0 18 57 1 0 0 0 0 13 52 1 0 0 0 0 24 59 1 0 0 0 0 33 66 1 0 0 0 0 28 61 1 0 0 0 0 32 65 1 0 0 0 0 26 60 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > <DATABASE_ID> NP0025449 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C(C3=C1C([H])=C(C(O[H])=C3[H])C([H])([H])[H])[C@]1([H])OC3=C(O[C@]1(OC([H])([H])[H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C(=C1C([H])=C(OC([H])([H])[H])C2=C(C([H])=C(O[H])C(=C2[H])C([H])([H])[H])C1=C3[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H32O8/c1-15-8-21-23(11-26(15)37)30-24(14-27(21)38)34(4,5)33(39)35(41-7)32(30)42-29-13-20-18(17(3)31(29)43-35)12-28(40-6)22-9-16(2)25(36)10-19(20)22/h8-14,32,36-38H,1-7H3/t32-,35-/m0/s1 > <INCHI_KEY> VUGWMUHXJGIMLL-SHUZPENHSA-N > <FORMULA> C35H32O8 > <MOLECULAR_WEIGHT> 580.633 > <EXACT_MASS> 580.20971799 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 64.4394526461273 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,16S)-7,11,26-trihydroxy-16,22-dimethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(18),4(13),5(10),6,8,11,19,21,23(28),24,26,29-dodecaen-15-one > <ALOGPS_LOGP> 5.85 > <JCHEM_LOGP> 8.296237118333334 > <ALOGPS_LOGS> -5.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.848463815198969 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.999579787550902 > <JCHEM_PKA_STRONGEST_BASIC> -4.127247318739932 > <JCHEM_POLAR_SURFACE_AREA> 114.68 > <JCHEM_REFRACTIVITY> 161.59230000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.97e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,16S)-7,11,26-trihydroxy-16,22-dimethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(18),4(13),5(10),6,8,11,19,21,23(28),24,26,29-dodecaen-15-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025449 (Actephilol A)RDKit 3D 75 81 0 0 0 0 0 0 0 0999 V2000 -2.7346 4.3241 -6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 4.8811 -5.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 4.1399 -4.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.8461 -4.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 2.1062 -3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.7817 -3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 0.1322 -4.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.0800 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 0.6623 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.9535 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 2.7163 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 4.0522 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 4.7291 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 6.0218 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 6.6348 -1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 6.7082 -3.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 8.0964 -3.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 6.0652 -4.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 4.7544 -4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 0.0439 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.3695 -0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3961 -1.8647 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.9567 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.4449 3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -2.8220 3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -3.3019 5.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -2.7039 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.0650 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -2.9348 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 -3.3351 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -2.4194 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -2.2288 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -2.0610 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -2.2039 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -1.4974 2.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2829 -0.2236 2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -2.5933 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -1.1512 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.5172 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -1.7122 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5808 -3.1507 -0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -3.6008 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.1756 -1.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 3.4239 -7.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 4.1229 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 5.0632 -7.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 2.3903 -5.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.0580 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 0.7165 -4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -0.8832 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 2.3489 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 4.2438 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 6.0321 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 8.1021 -3.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 8.7770 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 8.4858 -4.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 6.6000 -5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 -1.8376 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -2.5183 4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -3.3278 5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -3.4541 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 -3.7421 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -4.1093 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -2.4674 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 -2.4960 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -1.6465 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.3929 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 0.1386 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 0.5889 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -2.3215 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -3.5465 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -2.7719 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -3.3580 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -3.1815 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -4.6892 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 2 0 13 12 1 0 8 6 1 0 6 5 2 0 23 22 2 0 22 34 1 0 23 35 1 0 27 25 1 0 11 10 2 0 25 24 2 0 24 23 1 0 10 9 1 0 35 38 1 0 27 34 2 0 38 40 1 0 34 33 1 0 11 5 1 0 33 31 2 0 21 20 1 0 31 29 1 0 5 4 1 0 29 28 2 0 28 27 1 0 40 43 1 0 31 32 1 0 4 3 2 0 38 39 2 0 3 19 1 0 25 26 1 0 12 11 1 0 35 36 1 1 43 8 1 0 35 37 1 0 9 20 1 0 29 30 1 0 12 19 2 0 6 7 1 0 21 22 1 0 3 2 1 0 19 18 1 0 14 15 1 0 21 40 1 0 16 17 1 0 18 16 2 0 2 1 1 0 9 8 2 0 21 58 1 6 16 14 1 0 40 41 1 6 41 42 1 0 10 51 1 0 4 47 1 0 18 57 1 0 13 52 1 0 24 59 1 0 33 66 1 0 28 61 1 0 32 65 1 0 26 60 1 0 36 67 1 0 36 68 1 0 36 69 1 0 37 70 1 0 37 71 1 0 37 72 1 0 30 62 1 0 30 63 1 0 30 64 1 0 7 48 1 0 7 49 1 0 7 50 1 0 15 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 1 44 1 0 1 45 1 0 1 46 1 0 42 73 1 0 42 74 1 0 42 75 1 0 M END PDB for NP0025449 (Actephilol A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.735 4.324 -6.742 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.729 4.881 -5.906 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.288 4.140 -4.834 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.732 2.846 -4.552 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.264 2.106 -3.448 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.737 0.782 -3.176 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.771 0.132 -4.070 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.254 0.080 -2.060 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.302 0.662 -1.240 0.00 0.00 C+0 HETATM 10 C UNK 0 0.152 1.954 -1.497 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.302 2.716 -2.598 0.00 0.00 C+0 HETATM 12 C UNK 0 0.171 4.052 -2.876 0.00 0.00 C+0 HETATM 13 C UNK 0 1.133 4.729 -2.076 0.00 0.00 C+0 HETATM 14 C UNK 0 1.573 6.022 -2.369 0.00 0.00 C+0 HETATM 15 O UNK 0 2.500 6.635 -1.573 0.00 0.00 O+0 HETATM 16 C UNK 0 1.082 6.708 -3.468 0.00 0.00 C+0 HETATM 17 C UNK 0 1.547 8.096 -3.793 0.00 0.00 C+0 HETATM 18 C UNK 0 0.136 6.065 -4.271 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.331 4.754 -4.001 0.00 0.00 C+0 HETATM 20 O UNK 0 0.236 0.044 -0.146 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.008 -1.369 -0.144 0.00 0.00 C+0 HETATM 22 C UNK 0 0.396 -1.865 1.236 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.590 -1.957 2.247 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.209 -2.445 3.508 0.00 0.00 C+0 HETATM 25 C UNK 0 1.106 -2.822 3.766 0.00 0.00 C+0 HETATM 26 O UNK 0 1.432 -3.302 5.010 0.00 0.00 O+0 HETATM 27 C UNK 0 2.108 -2.704 2.792 0.00 0.00 C+0 HETATM 28 C UNK 0 3.447 -3.065 3.071 0.00 0.00 C+0 HETATM 29 C UNK 0 4.473 -2.935 2.127 0.00 0.00 C+0 HETATM 30 C UNK 0 5.872 -3.335 2.491 0.00 0.00 C+0 HETATM 31 C UNK 0 4.138 -2.419 0.881 0.00 0.00 C+0 HETATM 32 O UNK 0 5.053 -2.229 -0.116 0.00 0.00 O+0 HETATM 33 C UNK 0 2.822 -2.061 0.581 0.00 0.00 C+0 HETATM 34 C UNK 0 1.765 -2.204 1.513 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.038 -1.497 2.024 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.283 -0.224 2.861 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.040 -2.593 2.445 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.379 -1.151 0.569 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.406 -0.517 0.292 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.458 -1.712 -0.529 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.581 -3.151 -0.577 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.808 -3.601 -1.139 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.747 -1.176 -1.826 0.00 0.00 O+0 HETATM 44 H UNK 0 -2.372 3.424 -7.249 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.652 4.123 -6.179 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.975 5.063 -7.513 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.466 2.390 -5.206 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.391 0.058 -5.094 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.697 0.717 -4.060 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.033 -0.883 -3.759 0.00 0.00 H+0 HETATM 51 H UNK 0 0.890 2.349 -0.805 0.00 0.00 H+0 HETATM 52 H UNK 0 1.553 4.244 -1.203 0.00 0.00 H+0 HETATM 53 H UNK 0 2.747 6.032 -0.854 0.00 0.00 H+0 HETATM 54 H UNK 0 2.627 8.102 -3.976 0.00 0.00 H+0 HETATM 55 H UNK 0 1.316 8.777 -2.967 0.00 0.00 H+0 HETATM 56 H UNK 0 1.056 8.486 -4.691 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.254 6.600 -5.137 0.00 0.00 H+0 HETATM 58 H UNK 0 0.634 -1.838 -0.901 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.944 -2.518 4.305 0.00 0.00 H+0 HETATM 60 H UNK 0 0.634 -3.328 5.562 0.00 0.00 H+0 HETATM 61 H UNK 0 3.689 -3.454 4.060 0.00 0.00 H+0 HETATM 62 H UNK 0 5.926 -3.742 3.506 0.00 0.00 H+0 HETATM 63 H UNK 0 6.235 -4.109 1.807 0.00 0.00 H+0 HETATM 64 H UNK 0 6.538 -2.467 2.446 0.00 0.00 H+0 HETATM 65 H UNK 0 5.930 -2.496 0.198 0.00 0.00 H+0 HETATM 66 H UNK 0 2.648 -1.647 -0.409 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.111 -0.393 3.930 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.312 0.139 2.756 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.618 0.589 2.544 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.068 -2.321 2.178 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.817 -3.547 1.952 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.030 -2.772 3.526 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.860 -3.358 -2.204 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.670 -3.182 -0.612 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.844 -4.689 -1.039 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 3 1 CONECT 3 4 19 2 CONECT 4 5 3 47 CONECT 5 6 11 4 CONECT 6 8 5 7 CONECT 7 6 48 49 50 CONECT 8 6 43 9 CONECT 9 10 20 8 CONECT 10 11 9 51 CONECT 11 10 5 12 CONECT 12 13 11 19 CONECT 13 14 12 52 CONECT 14 13 15 16 CONECT 15 14 53 CONECT 16 17 18 14 CONECT 17 16 54 55 56 CONECT 18 19 16 57 CONECT 19 3 12 18 CONECT 20 21 9 CONECT 21 20 22 40 58 CONECT 22 23 34 21 CONECT 23 22 35 24 CONECT 24 25 23 59 CONECT 25 27 24 26 CONECT 26 25 60 CONECT 27 25 34 28 CONECT 28 29 27 61 CONECT 29 31 28 30 CONECT 30 29 62 63 64 CONECT 31 33 29 32 CONECT 32 31 65 CONECT 33 34 31 66 CONECT 34 22 27 33 CONECT 35 23 38 36 37 CONECT 36 35 67 68 69 CONECT 37 35 70 71 72 CONECT 38 35 40 39 CONECT 39 38 CONECT 40 38 43 21 41 CONECT 41 40 42 CONECT 42 41 73 74 75 CONECT 43 40 8 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 4 CONECT 48 7 CONECT 49 7 CONECT 50 7 CONECT 51 10 CONECT 52 13 CONECT 53 15 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 21 CONECT 59 24 CONECT 60 26 CONECT 61 28 CONECT 62 30 CONECT 63 30 CONECT 64 30 CONECT 65 32 CONECT 66 33 CONECT 67 36 CONECT 68 36 CONECT 69 36 CONECT 70 37 CONECT 71 37 CONECT 72 37 CONECT 73 42 CONECT 74 42 CONECT 75 42 MASTER 0 0 0 0 0 0 0 0 75 0 162 0 END SMILES for NP0025449 (Actephilol A)[H]OC1=C([H])C2=C(C3=C1C([H])=C(C(O[H])=C3[H])C([H])([H])[H])[C@]1([H])OC3=C(O[C@]1(OC([H])([H])[H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C(=C1C([H])=C(OC([H])([H])[H])C2=C(C([H])=C(O[H])C(=C2[H])C([H])([H])[H])C1=C3[H])C([H])([H])[H] INCHI for NP0025449 (Actephilol A)InChI=1S/C35H32O8/c1-15-8-21-23(11-26(15)37)30-24(14-27(21)38)34(4,5)33(39)35(41-7)32(30)42-29-13-20-18(17(3)31(29)43-35)12-28(40-6)22-9-16(2)25(36)10-19(20)22/h8-14,32,36-38H,1-7H3/t32-,35-/m0/s1 3D Structure for NP0025449 (Actephilol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H32O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 580.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 580.20972 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,16S)-7,11,26-trihydroxy-16,22-dimethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(18),4(13),5(10),6,8,11,19,21,23(28),24,26,29-dodecaen-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,16S)-7,11,26-trihydroxy-16,22-dimethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(18),4(13),5(10),6,8,11,19,21,23(28),24,26,29-dodecaen-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C(C3=C1C([H])=C(C(O[H])=C3[H])C([H])([H])[H])[C@]1([H])OC3=C(O[C@]1(OC([H])([H])[H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C(=C1C([H])=C(OC([H])([H])[H])C2=C(C([H])=C(O[H])C(=C2[H])C([H])([H])[H])C1=C3[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H32O8/c1-15-8-21-23(11-26(15)37)30-24(14-27(21)38)34(4,5)33(39)35(41-7)32(30)42-29-13-20-18(17(3)31(29)43-35)12-28(40-6)22-9-16(2)25(36)10-19(20)22/h8-14,32,36-38H,1-7H3/t32-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VUGWMUHXJGIMLL-SHUZPENHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8523690 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10348232 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|