Showing NP-Card for 1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+ (NP0027945)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:57:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:54:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027945 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+ is found in Humulus lupulus. It was first documented in 2005 (Zhao, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)Mrv1652306192121573D 55 56 0 0 0 0 999 V2000 -1.1084 4.2072 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 3.1800 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 1.9225 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 1.5681 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.2813 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.0173 -3.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -0.6793 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -2.0438 -1.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9574 -2.9693 -1.7231 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8720 -2.5637 -2.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -4.4955 -1.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1300 -4.7690 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -5.0310 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -5.0831 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -6.4998 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.3309 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -1.2931 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.9478 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 1.2066 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 0.6659 2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 2.0028 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.3345 4.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 3.1223 5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 2.9808 5.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 3.7325 6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 4.6188 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 5.3314 8.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 4.7641 6.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 4.0108 5.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 4.0166 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 4.3297 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 5.1463 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 2.2656 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -0.9456 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.8945 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -2.4877 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -2.8207 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -3.3002 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -4.2402 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -4.4750 -4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -5.8344 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -4.5222 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -4.9203 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -6.0984 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -6.8950 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -6.9599 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -6.7683 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.8473 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 2.2948 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 2.0406 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 2.2776 4.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 3.6205 6.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 5.8981 8.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 5.4497 7.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.1300 5.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 19 20 2 0 0 0 0 16 18 1 0 0 0 0 22 23 1 0 0 0 0 8 9 1 0 0 0 0 5 6 1 0 0 0 0 16 17 1 0 0 0 0 9 11 1 0 0 0 0 3 2 1 0 0 0 0 18 3 2 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 23 24 2 0 0 0 0 7 16 2 0 0 0 0 24 25 1 0 0 0 0 11 13 1 0 0 0 0 25 26 2 0 0 0 0 3 4 1 0 0 0 0 26 28 1 0 0 0 0 18 19 1 0 0 0 0 28 29 2 0 0 0 0 29 23 1 0 0 0 0 4 5 2 0 0 0 0 26 27 1 0 0 0 0 19 21 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 11 14 1 0 0 0 0 21 22 2 0 0 0 0 14 15 1 0 0 0 0 4 33 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 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 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 6 34 1 0 0 0 0 17 48 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 27 53 1 0 0 0 0 10 38 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 M END 3D MOL for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)RDKit 3D 55 56 0 0 0 0 0 0 0 0999 V2000 -1.1084 4.2072 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 3.1800 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 1.9225 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 1.5681 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.2813 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.0173 -3.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -0.6793 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -2.0438 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -2.9693 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.5637 -2.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -4.4955 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -4.7690 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -5.0310 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -5.0831 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -6.4998 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.3309 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -1.2931 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.9478 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 1.2066 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 0.6659 2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 2.0028 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.3345 4.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 3.1223 5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 2.9808 5.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 3.7325 6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 4.6188 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 5.3314 8.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 4.7641 6.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 4.0108 5.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 4.0166 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 4.3297 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 5.1463 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 2.2656 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -0.9456 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.8945 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -2.4877 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -2.8207 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -3.3002 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -4.2402 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -4.4750 -4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -5.8344 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -4.5222 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -4.9203 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -6.0984 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -6.8950 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -6.9599 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -6.7683 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.8473 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 2.2948 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 2.0406 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 2.2776 4.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 3.6205 6.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 5.8981 8.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 5.4497 7.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.1300 5.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 19 20 2 0 16 18 1 0 22 23 1 0 8 9 1 0 5 6 1 0 16 17 1 0 9 11 1 0 3 2 1 0 18 3 2 0 2 1 1 0 11 12 1 0 23 24 2 0 7 16 2 0 24 25 1 0 11 13 1 0 25 26 2 0 3 4 1 0 26 28 1 0 18 19 1 0 28 29 2 0 29 23 1 0 4 5 2 0 26 27 1 0 19 21 1 0 9 10 1 0 5 7 1 0 11 14 1 0 21 22 2 0 14 15 1 0 4 33 1 0 8 35 1 0 8 36 1 0 9 37 1 0 12 39 1 0 12 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 13 44 1 0 21 49 1 0 22 50 1 0 6 34 1 0 17 48 1 0 1 30 1 0 1 31 1 0 1 32 1 0 24 51 1 0 25 52 1 0 28 54 1 0 29 55 1 0 27 53 1 0 10 38 1 0 15 45 1 0 15 46 1 0 15 47 1 0 M END 3D SDF for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)Mrv1652306192121573D 55 56 0 0 0 0 999 V2000 -1.1084 4.2072 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 3.1800 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 1.9225 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 1.5681 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.2813 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.0173 -3.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -0.6793 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -2.0438 -1.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9574 -2.9693 -1.7231 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8720 -2.5637 -2.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -4.4955 -1.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1300 -4.7690 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -5.0310 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -5.0831 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -6.4998 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.3309 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -1.2931 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.9478 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 1.2066 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 0.6659 2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 2.0028 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.3345 4.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 3.1223 5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 2.9808 5.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 3.7325 6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 4.6188 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 5.3314 8.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 4.7641 6.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 4.0108 5.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 4.0166 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 4.3297 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 5.1463 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 2.2656 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -0.9456 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.8945 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -2.4877 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -2.8207 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -3.3002 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -4.2402 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -4.4750 -4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -5.8344 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -4.5222 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -4.9203 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -6.0984 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -6.8950 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -6.9599 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -6.7683 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.8473 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 2.2948 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 2.0406 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 2.2776 4.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 3.6205 6.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 5.8981 8.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 5.4497 7.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.1300 5.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 19 20 2 0 0 0 0 16 18 1 0 0 0 0 22 23 1 0 0 0 0 8 9 1 0 0 0 0 5 6 1 0 0 0 0 16 17 1 0 0 0 0 9 11 1 0 0 0 0 3 2 1 0 0 0 0 18 3 2 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 23 24 2 0 0 0 0 7 16 2 0 0 0 0 24 25 1 0 0 0 0 11 13 1 0 0 0 0 25 26 2 0 0 0 0 3 4 1 0 0 0 0 26 28 1 0 0 0 0 18 19 1 0 0 0 0 28 29 2 0 0 0 0 29 23 1 0 0 0 0 4 5 2 0 0 0 0 26 27 1 0 0 0 0 19 21 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 11 14 1 0 0 0 0 21 22 2 0 0 0 0 14 15 1 0 0 0 0 4 33 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 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 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 6 34 1 0 0 0 0 17 48 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 27 53 1 0 0 0 0 10 38 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 M END > <DATABASE_ID> NP0027945 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[H])C(=C2O[H])C([H])([H])[C@@]([H])(O[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+/t19-/m1/s1 > <INCHI_KEY> YXGBQKBRCDLZMP-QPGLYAHGSA-N > <FORMULA> C22H26O7 > <MOLECULAR_WEIGHT> 402.443 > <EXACT_MASS> 402.167853177 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 43.80188545314077 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2E)-1-{2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methoxy-3-methylbutyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one > <ALOGPS_LOGP> 2.85 > <JCHEM_LOGP> 3.703212770666666 > <ALOGPS_LOGS> -4.50 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.651855612655032 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.360217923022767 > <JCHEM_PKA_STRONGEST_BASIC> -3.322662843276315 > <JCHEM_POLAR_SURFACE_AREA> 116.45 > <JCHEM_REFRACTIVITY> 110.62449999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.27e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E)-1-{2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methoxy-3-methylbutyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)RDKit 3D 55 56 0 0 0 0 0 0 0 0999 V2000 -1.1084 4.2072 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 3.1800 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 1.9225 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 1.5681 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.2813 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.0173 -3.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -0.6793 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -2.0438 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -2.9693 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.5637 -2.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -4.4955 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -4.7690 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -5.0310 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -5.0831 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -6.4998 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.3309 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -1.2931 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.9478 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 1.2066 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 0.6659 2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 2.0028 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.3345 4.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 3.1223 5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 2.9808 5.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 3.7325 6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 4.6188 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 5.3314 8.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 4.7641 6.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 4.0108 5.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 4.0166 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 4.3297 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 5.1463 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 2.2656 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -0.9456 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.8945 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -2.4877 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -2.8207 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -3.3002 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -4.2402 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -4.4750 -4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -5.8344 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -4.5222 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -4.9203 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -6.0984 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -6.8950 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -6.9599 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -6.7683 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.8473 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 2.2948 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 2.0406 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 2.2776 4.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 3.6205 6.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 5.8981 8.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 5.4497 7.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 4.1300 5.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 19 20 2 0 16 18 1 0 22 23 1 0 8 9 1 0 5 6 1 0 16 17 1 0 9 11 1 0 3 2 1 0 18 3 2 0 2 1 1 0 11 12 1 0 23 24 2 0 7 16 2 0 24 25 1 0 11 13 1 0 25 26 2 0 3 4 1 0 26 28 1 0 18 19 1 0 28 29 2 0 29 23 1 0 4 5 2 0 26 27 1 0 19 21 1 0 9 10 1 0 5 7 1 0 11 14 1 0 21 22 2 0 14 15 1 0 4 33 1 0 8 35 1 0 8 36 1 0 9 37 1 0 12 39 1 0 12 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 13 44 1 0 21 49 1 0 22 50 1 0 6 34 1 0 17 48 1 0 1 30 1 0 1 31 1 0 1 32 1 0 24 51 1 0 25 52 1 0 28 54 1 0 29 55 1 0 27 53 1 0 10 38 1 0 15 45 1 0 15 46 1 0 15 47 1 0 M END PDB for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)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 -1.108 4.207 -0.427 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.572 3.180 0.400 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.460 1.923 -0.133 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.958 1.568 -1.390 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.764 0.281 -1.894 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.336 0.017 -3.108 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.026 -0.679 -1.195 0.00 0.00 C+0 HETATM 8 C UNK 0 0.265 -2.044 -1.790 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.957 -2.969 -1.723 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.872 -2.564 -2.773 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.663 -4.495 -1.893 0.00 0.00 C+0 HETATM 12 C UNK 0 0.130 -4.769 -3.181 0.00 0.00 C+0 HETATM 13 C UNK 0 0.090 -5.031 -0.667 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.987 -5.083 -1.992 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.067 -6.500 -2.059 0.00 0.00 C+0 HETATM 16 C UNK 0 0.448 -0.331 0.078 0.00 0.00 C+0 HETATM 17 O UNK 0 1.149 -1.293 0.770 0.00 0.00 O+0 HETATM 18 C UNK 0 0.209 0.948 0.631 0.00 0.00 C+0 HETATM 19 C UNK 0 0.709 1.207 2.008 0.00 0.00 C+0 HETATM 20 O UNK 0 1.755 0.666 2.367 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.126 2.003 2.947 0.00 0.00 C+0 HETATM 22 C UNK 0 0.363 2.334 4.152 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.375 3.122 5.148 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.756 2.981 5.346 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.413 3.732 6.324 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.691 4.619 7.113 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.372 5.331 8.054 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.319 4.764 6.945 0.00 0.00 C+0 HETATM 29 C UNK 0 0.337 4.011 5.967 0.00 0.00 C+0 HETATM 30 H UNK 0 -2.162 4.017 -0.653 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.520 4.330 -1.342 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.054 5.146 0.132 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.513 2.266 -2.009 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.541 -0.946 -3.144 0.00 0.00 H+0 HETATM 35 H UNK 0 0.579 -1.895 -2.832 0.00 0.00 H+0 HETATM 36 H UNK 0 1.127 -2.488 -1.286 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.502 -2.821 -0.782 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.522 -3.300 -2.805 0.00 0.00 H+0 HETATM 39 H UNK 0 1.088 -4.240 -3.191 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.443 -4.475 -4.067 0.00 0.00 H+0 HETATM 41 H UNK 0 0.356 -5.834 -3.293 0.00 0.00 H+0 HETATM 42 H UNK 0 1.045 -4.522 -0.511 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.516 -4.920 0.239 0.00 0.00 H+0 HETATM 44 H UNK 0 0.313 -6.098 -0.769 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.521 -6.895 -2.919 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.714 -6.960 -1.133 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.120 -6.768 -2.181 0.00 0.00 H+0 HETATM 48 H UNK 0 1.633 -0.847 1.503 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.118 2.295 2.628 0.00 0.00 H+0 HETATM 50 H UNK 0 1.373 2.041 4.432 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.336 2.278 4.754 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.483 3.620 6.472 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.742 5.898 8.529 0.00 0.00 H+0 HETATM 54 H UNK 0 0.256 5.450 7.560 0.00 0.00 H+0 HETATM 55 H UNK 0 1.411 4.130 5.843 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 3 1 CONECT 3 2 18 4 CONECT 4 3 5 33 CONECT 5 6 4 7 CONECT 6 5 34 CONECT 7 8 16 5 CONECT 8 7 9 35 36 CONECT 9 8 11 10 37 CONECT 10 9 38 CONECT 11 9 12 13 14 CONECT 12 11 39 40 41 CONECT 13 11 42 43 44 CONECT 14 11 15 CONECT 15 14 45 46 47 CONECT 16 18 17 7 CONECT 17 16 48 CONECT 18 16 3 19 CONECT 19 20 18 21 CONECT 20 19 CONECT 21 19 22 49 CONECT 22 23 21 50 CONECT 23 22 24 29 CONECT 24 23 25 51 CONECT 25 24 26 52 CONECT 26 25 28 27 CONECT 27 26 53 CONECT 28 26 29 54 CONECT 29 28 23 55 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 4 CONECT 34 6 CONECT 35 8 CONECT 36 8 CONECT 37 9 CONECT 38 10 CONECT 39 12 CONECT 40 12 CONECT 41 12 CONECT 42 13 CONECT 43 13 CONECT 44 13 CONECT 45 15 CONECT 46 15 CONECT 47 15 CONECT 48 17 CONECT 49 21 CONECT 50 22 CONECT 51 24 CONECT 52 25 CONECT 53 27 CONECT 54 28 CONECT 55 29 MASTER 0 0 0 0 0 0 0 0 55 0 112 0 END 3D PDB for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)SMILES for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[H])C(=C2O[H])C([H])([H])[C@@]([H])(O[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H] INCHI for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+/t19-/m1/s1 Structure for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+)3D Structure for NP0027945 (1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H26O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 402.4430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 402.16785 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E)-1-{2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methoxy-3-methylbutyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E)-1-{2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methoxy-3-methylbutyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[H])C(=C2O[H])C([H])([H])[C@@]([H])(O[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+/t19-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YXGBQKBRCDLZMP-QPGLYAHGSA-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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