Showing NP-Card for Deoxycalyxin A (NP0025496)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025496 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Deoxycalyxin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Deoxycalyxin A is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2001 (Tezuka, Y., et al.). Based on a literature review very few articles have been published on Calyxin a. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025496 (Deoxycalyxin A)Mrv1652306192119363D 77 80 0 0 0 0 999 V2000 0.7197 -4.5250 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.8002 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -2.5744 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.4932 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -1.2631 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -1.2572 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -0.0942 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 1.2274 0.3457 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0226 1.9005 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.9494 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.5976 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 3.7841 -2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 4.3856 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 3.8084 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 4.4278 -5.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 2.6394 -3.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 2.0399 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.1964 1.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7486 1.5439 2.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7356 0.9738 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 2.5596 3.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0114 1.9384 4.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8843 0.8077 3.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 1.0312 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.0291 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -1.3128 2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -2.3213 2.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.5544 3.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.4936 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 -0.1933 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.9536 -1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -1.4171 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.4241 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -0.7038 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -2.2100 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.3174 -2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -3.0629 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -3.0273 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 -3.7299 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -4.4600 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1012 -5.1308 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -4.4956 -3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 -3.7915 -3.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -3.9648 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -5.4587 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -4.7775 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -3.3772 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -0.4204 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.0173 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 2.3603 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 1.4662 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 4.2586 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 5.3029 -4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6342 3.9073 -5.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6830 2.1820 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 1.1248 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 2.6070 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 3.0469 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 0.7258 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.5655 3.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 3.3132 3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 3.0878 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 2.7160 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.5931 4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 2.0305 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 0.1479 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -3.1470 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5540 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -0.6960 4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 0.6939 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -2.6706 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -1.8555 -3.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 -2.4433 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -3.6981 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 -5.5747 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 -5.0579 -4.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -3.8224 -4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 17 11 1 0 0 0 0 23 24 2 0 0 0 0 14 15 1 0 0 0 0 8 7 1 0 0 0 0 7 30 2 0 0 0 0 24 25 1 0 0 0 0 30 32 1 0 0 0 0 22 21 1 0 0 0 0 32 3 2 0 0 0 0 25 26 2 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 26 28 1 0 0 0 0 5 6 1 0 0 0 0 19 18 1 0 0 0 0 30 31 1 0 0 0 0 28 29 2 0 0 0 0 32 33 1 0 0 0 0 29 23 1 0 0 0 0 33 34 2 0 0 0 0 9 10 2 0 0 0 0 33 35 1 0 0 0 0 26 27 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 11 12 2 0 0 0 0 37 38 2 0 0 0 0 10 11 1 0 0 0 0 38 39 1 0 0 0 0 12 13 1 0 0 0 0 39 40 2 0 0 0 0 18 8 1 0 0 0 0 40 42 1 0 0 0 0 13 14 2 0 0 0 0 42 43 2 0 0 0 0 43 37 1 0 0 0 0 22 23 1 0 0 0 0 40 41 1 0 0 0 0 14 16 1 0 0 0 0 3 2 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 16 17 2 0 0 0 0 2 1 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 19 59 1 6 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 8 49 1 1 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 27 67 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 15 54 1 0 0 0 0 4 47 1 0 0 0 0 6 48 1 0 0 0 0 31 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 41 75 1 0 0 0 0 20 60 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 M END 3D MOL for NP0025496 (Deoxycalyxin A)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 0.7197 -4.5250 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.8002 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -2.5744 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.4932 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -1.2631 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -1.2572 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -0.0942 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 1.2274 0.3457 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0226 1.9005 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.9494 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.5976 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 3.7841 -2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 4.3856 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 3.8084 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 4.4278 -5.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 2.6394 -3.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 2.0399 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.1964 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 1.5439 2.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7356 0.9738 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 2.5596 3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 1.9384 4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 0.8077 3.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 1.0312 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.0291 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -1.3128 2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -2.3213 2.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.5544 3.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.4936 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 -0.1933 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.9536 -1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -1.4171 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.4241 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -0.7038 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -2.2100 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.3174 -2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -3.0629 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -3.0273 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 -3.7299 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -4.4600 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1012 -5.1308 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -4.4956 -3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 -3.7915 -3.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -3.9648 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -5.4587 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -4.7775 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -3.3772 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -0.4204 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.0173 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 2.3603 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 1.4662 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 4.2586 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 5.3029 -4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6342 3.9073 -5.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6830 2.1820 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 1.1248 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 2.6070 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 3.0469 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 0.7258 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.5655 3.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 3.3132 3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 3.0878 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 2.7160 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.5931 4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 2.0305 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 0.1479 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -3.1470 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5540 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -0.6960 4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 0.6939 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -2.6706 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -1.8555 -3.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 -2.4433 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -3.6981 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 -5.5747 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 -5.0579 -4.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -3.8224 -4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 17 11 1 0 23 24 2 0 14 15 1 0 8 7 1 0 7 30 2 0 24 25 1 0 30 32 1 0 22 21 1 0 32 3 2 0 25 26 2 0 3 4 1 0 8 9 1 0 4 5 2 0 5 7 1 0 26 28 1 0 5 6 1 0 19 18 1 0 30 31 1 0 28 29 2 0 32 33 1 0 29 23 1 0 33 34 2 0 9 10 2 0 33 35 1 0 26 27 1 0 35 36 2 0 36 37 1 0 11 12 2 0 37 38 2 0 10 11 1 0 38 39 1 0 12 13 1 0 39 40 2 0 18 8 1 0 40 42 1 0 13 14 2 0 42 43 2 0 43 37 1 0 22 23 1 0 40 41 1 0 14 16 1 0 3 2 1 0 21 19 1 0 19 20 1 0 16 17 2 0 2 1 1 0 22 63 1 0 22 64 1 0 21 61 1 0 21 62 1 0 19 59 1 6 18 57 1 0 18 58 1 0 8 49 1 1 9 50 1 0 10 51 1 0 24 65 1 0 25 66 1 0 28 68 1 0 29 69 1 0 27 67 1 0 12 52 1 0 13 53 1 0 16 55 1 0 17 56 1 0 15 54 1 0 4 47 1 0 6 48 1 0 31 70 1 0 35 71 1 0 36 72 1 0 38 73 1 0 39 74 1 0 42 76 1 0 43 77 1 0 41 75 1 0 20 60 1 0 1 44 1 0 1 45 1 0 1 46 1 0 M END 3D SDF for NP0025496 (Deoxycalyxin A)Mrv1652306192119363D 77 80 0 0 0 0 999 V2000 0.7197 -4.5250 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.8002 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -2.5744 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.4932 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -1.2631 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -1.2572 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -0.0942 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 1.2274 0.3457 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0226 1.9005 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.9494 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.5976 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 3.7841 -2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 4.3856 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 3.8084 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 4.4278 -5.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 2.6394 -3.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 2.0399 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.1964 1.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7486 1.5439 2.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7356 0.9738 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 2.5596 3.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0114 1.9384 4.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8843 0.8077 3.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 1.0312 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.0291 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -1.3128 2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -2.3213 2.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.5544 3.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.4936 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 -0.1933 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.9536 -1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -1.4171 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.4241 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -0.7038 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -2.2100 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.3174 -2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -3.0629 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -3.0273 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 -3.7299 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -4.4600 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1012 -5.1308 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -4.4956 -3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 -3.7915 -3.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -3.9648 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -5.4587 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -4.7775 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -3.3772 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -0.4204 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.0173 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 2.3603 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 1.4662 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 4.2586 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 5.3029 -4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6342 3.9073 -5.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6830 2.1820 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 1.1248 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 2.6070 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 3.0469 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 0.7258 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.5655 3.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 3.3132 3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 3.0878 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 2.7160 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.5931 4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 2.0305 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 0.1479 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -3.1470 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5540 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -0.6960 4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 0.6939 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -2.6706 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -1.8555 -3.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 -2.4433 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -3.6981 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 -5.5747 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 -5.0579 -4.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -3.8224 -4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 17 11 1 0 0 0 0 23 24 2 0 0 0 0 14 15 1 0 0 0 0 8 7 1 0 0 0 0 7 30 2 0 0 0 0 24 25 1 0 0 0 0 30 32 1 0 0 0 0 22 21 1 0 0 0 0 32 3 2 0 0 0 0 25 26 2 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 26 28 1 0 0 0 0 5 6 1 0 0 0 0 19 18 1 0 0 0 0 30 31 1 0 0 0 0 28 29 2 0 0 0 0 32 33 1 0 0 0 0 29 23 1 0 0 0 0 33 34 2 0 0 0 0 9 10 2 0 0 0 0 33 35 1 0 0 0 0 26 27 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 11 12 2 0 0 0 0 37 38 2 0 0 0 0 10 11 1 0 0 0 0 38 39 1 0 0 0 0 12 13 1 0 0 0 0 39 40 2 0 0 0 0 18 8 1 0 0 0 0 40 42 1 0 0 0 0 13 14 2 0 0 0 0 42 43 2 0 0 0 0 43 37 1 0 0 0 0 22 23 1 0 0 0 0 40 41 1 0 0 0 0 14 16 1 0 0 0 0 3 2 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 16 17 2 0 0 0 0 2 1 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 19 59 1 6 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 8 49 1 1 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 27 67 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 15 54 1 0 0 0 0 4 47 1 0 0 0 0 6 48 1 0 0 0 0 31 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 41 75 1 0 0 0 0 20 60 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 M END > <DATABASE_ID> NP0025496 > <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])(C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1 > <INCHI_KEY> QFJRXXRSLNGSSQ-UCLDVTQQSA-N > <FORMULA> C35H34O8 > <MOLECULAR_WEIGHT> 582.649 > <EXACT_MASS> 582.225368055 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 62.822170125947004 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E)-1-{2,4-dihydroxy-3-[(1E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one > <ALOGPS_LOGP> 4.94 > <JCHEM_LOGP> 7.378916337333333 > <ALOGPS_LOGS> -5.56 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.422540125442056 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.980770231514367 > <JCHEM_PKA_STRONGEST_BASIC> -2.7028485991957734 > <JCHEM_POLAR_SURFACE_AREA> 147.68 > <JCHEM_REFRACTIVITY> 168.0176 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.62e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> calyxin A > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025496 (Deoxycalyxin A)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 0.7197 -4.5250 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.8002 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -2.5744 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.4932 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -1.2631 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -1.2572 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -0.0942 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 1.2274 0.3457 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0226 1.9005 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.9494 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.5976 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 3.7841 -2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 4.3856 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 3.8084 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 4.4278 -5.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 2.6394 -3.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 2.0399 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.1964 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 1.5439 2.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7356 0.9738 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 2.5596 3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 1.9384 4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 0.8077 3.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 1.0312 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.0291 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -1.3128 2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -2.3213 2.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.5544 3.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.4936 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 -0.1933 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.9536 -1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -1.4171 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.4241 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -0.7038 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -2.2100 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.3174 -2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -3.0629 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -3.0273 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 -3.7299 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -4.4600 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1012 -5.1308 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -4.4956 -3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 -3.7915 -3.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -3.9648 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -5.4587 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -4.7775 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -3.3772 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -0.4204 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.0173 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 2.3603 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 1.4662 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 4.2586 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 5.3029 -4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6342 3.9073 -5.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6830 2.1820 -4.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 1.1248 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 2.6070 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 3.0469 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 0.7258 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.5655 3.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 3.3132 3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 3.0878 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 2.7160 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.5931 4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 2.0305 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 0.1479 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -3.1470 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5540 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -0.6960 4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 0.6939 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -2.6706 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -1.8555 -3.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 -2.4433 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -3.6981 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 -5.5747 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 -5.0579 -4.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -3.8224 -4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 17 11 1 0 23 24 2 0 14 15 1 0 8 7 1 0 7 30 2 0 24 25 1 0 30 32 1 0 22 21 1 0 32 3 2 0 25 26 2 0 3 4 1 0 8 9 1 0 4 5 2 0 5 7 1 0 26 28 1 0 5 6 1 0 19 18 1 0 30 31 1 0 28 29 2 0 32 33 1 0 29 23 1 0 33 34 2 0 9 10 2 0 33 35 1 0 26 27 1 0 35 36 2 0 36 37 1 0 11 12 2 0 37 38 2 0 10 11 1 0 38 39 1 0 12 13 1 0 39 40 2 0 18 8 1 0 40 42 1 0 13 14 2 0 42 43 2 0 43 37 1 0 22 23 1 0 40 41 1 0 14 16 1 0 3 2 1 0 21 19 1 0 19 20 1 0 16 17 2 0 2 1 1 0 22 63 1 0 22 64 1 0 21 61 1 0 21 62 1 0 19 59 1 6 18 57 1 0 18 58 1 0 8 49 1 1 9 50 1 0 10 51 1 0 24 65 1 0 25 66 1 0 28 68 1 0 29 69 1 0 27 67 1 0 12 52 1 0 13 53 1 0 16 55 1 0 17 56 1 0 15 54 1 0 4 47 1 0 6 48 1 0 31 70 1 0 35 71 1 0 36 72 1 0 38 73 1 0 39 74 1 0 42 76 1 0 43 77 1 0 41 75 1 0 20 60 1 0 1 44 1 0 1 45 1 0 1 46 1 0 M END PDB for NP0025496 (Deoxycalyxin 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 0.720 -4.525 -1.753 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.096 -3.800 -0.828 0.00 0.00 O+0 HETATM 3 C UNK 0 0.460 -2.574 -0.570 0.00 0.00 C+0 HETATM 4 C UNK 0 1.432 -2.493 0.423 0.00 0.00 C+0 HETATM 5 C UNK 0 2.012 -1.263 0.726 0.00 0.00 C+0 HETATM 6 O UNK 0 2.856 -1.257 1.804 0.00 0.00 O+0 HETATM 7 C UNK 0 1.699 -0.094 0.007 0.00 0.00 C+0 HETATM 8 C UNK 0 2.389 1.227 0.346 0.00 0.00 C+0 HETATM 9 C UNK 0 3.023 1.901 -0.859 0.00 0.00 C+0 HETATM 10 C UNK 0 4.348 1.949 -1.078 0.00 0.00 C+0 HETATM 11 C UNK 0 4.972 2.598 -2.240 0.00 0.00 C+0 HETATM 12 C UNK 0 4.473 3.784 -2.795 0.00 0.00 C+0 HETATM 13 C UNK 0 5.116 4.386 -3.880 0.00 0.00 C+0 HETATM 14 C UNK 0 6.264 3.808 -4.408 0.00 0.00 C+0 HETATM 15 O UNK 0 6.859 4.428 -5.466 0.00 0.00 O+0 HETATM 16 C UNK 0 6.785 2.639 -3.865 0.00 0.00 C+0 HETATM 17 C UNK 0 6.141 2.040 -2.778 0.00 0.00 C+0 HETATM 18 C UNK 0 1.451 2.196 1.103 0.00 0.00 C+0 HETATM 19 C UNK 0 0.749 1.544 2.306 0.00 0.00 C+0 HETATM 20 O UNK 0 1.736 0.974 3.172 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.126 2.560 3.057 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.011 1.938 4.151 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.884 0.808 3.658 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.858 1.031 2.673 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.615 -0.029 2.172 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.411 -1.313 2.661 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.164 -2.321 2.138 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.466 -1.554 3.652 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.706 -0.494 4.152 0.00 0.00 C+0 HETATM 30 C UNK 0 0.681 -0.193 -0.963 0.00 0.00 C+0 HETATM 31 O UNK 0 0.299 0.954 -1.620 0.00 0.00 O+0 HETATM 32 C UNK 0 0.030 -1.417 -1.226 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.093 -1.424 -2.194 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.018 -0.704 -3.188 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.311 -2.210 -1.868 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.293 -2.317 -2.775 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.536 -3.063 -2.541 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.207 -3.027 -1.312 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.402 -3.730 -1.135 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.934 -4.460 -2.189 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.101 -5.131 -1.974 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.295 -4.496 -3.424 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.099 -3.792 -3.598 0.00 0.00 C+0 HETATM 44 H UNK 0 0.860 -3.965 -2.684 0.00 0.00 H+0 HETATM 45 H UNK 0 0.203 -5.459 -1.993 0.00 0.00 H+0 HETATM 46 H UNK 0 1.689 -4.777 -1.309 0.00 0.00 H+0 HETATM 47 H UNK 0 1.718 -3.377 0.987 0.00 0.00 H+0 HETATM 48 H UNK 0 2.708 -0.420 2.295 0.00 0.00 H+0 HETATM 49 H UNK 0 3.225 1.017 1.025 0.00 0.00 H+0 HETATM 50 H UNK 0 2.339 2.360 -1.569 0.00 0.00 H+0 HETATM 51 H UNK 0 5.031 1.466 -0.383 0.00 0.00 H+0 HETATM 52 H UNK 0 3.586 4.259 -2.385 0.00 0.00 H+0 HETATM 53 H UNK 0 4.722 5.303 -4.308 0.00 0.00 H+0 HETATM 54 H UNK 0 7.634 3.907 -5.732 0.00 0.00 H+0 HETATM 55 H UNK 0 7.683 2.182 -4.267 0.00 0.00 H+0 HETATM 56 H UNK 0 6.554 1.125 -2.360 0.00 0.00 H+0 HETATM 57 H UNK 0 0.692 2.607 0.425 0.00 0.00 H+0 HETATM 58 H UNK 0 2.051 3.047 1.454 0.00 0.00 H+0 HETATM 59 H UNK 0 0.121 0.726 1.943 0.00 0.00 H+0 HETATM 60 H UNK 0 1.256 0.566 3.916 0.00 0.00 H+0 HETATM 61 H UNK 0 0.515 3.313 3.532 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.764 3.088 2.338 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.659 2.716 4.575 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.381 1.593 4.979 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.025 2.030 2.277 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.361 0.148 1.402 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.941 -3.147 2.599 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.304 -2.554 4.043 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.967 -0.696 4.923 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.193 0.694 -2.432 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.376 -2.671 -0.889 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.192 -1.855 -3.756 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.819 -2.443 -0.480 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.916 -3.698 -0.178 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.360 -5.575 -2.798 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.705 -5.058 -4.256 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.606 -3.822 -4.567 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 3 1 CONECT 3 32 4 2 CONECT 4 3 5 47 CONECT 5 4 7 6 CONECT 6 5 48 CONECT 7 8 30 5 CONECT 8 7 9 18 49 CONECT 9 8 10 50 CONECT 10 9 11 51 CONECT 11 17 12 10 CONECT 12 11 13 52 CONECT 13 12 14 53 CONECT 14 15 13 16 CONECT 15 14 54 CONECT 16 14 17 55 CONECT 17 11 16 56 CONECT 18 19 8 57 58 CONECT 19 18 21 20 59 CONECT 20 19 60 CONECT 21 22 19 61 62 CONECT 22 21 23 63 64 CONECT 23 24 29 22 CONECT 24 23 25 65 CONECT 25 24 26 66 CONECT 26 25 28 27 CONECT 27 26 67 CONECT 28 26 29 68 CONECT 29 28 23 69 CONECT 30 7 32 31 CONECT 31 30 70 CONECT 32 30 3 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 71 CONECT 36 35 37 72 CONECT 37 36 38 43 CONECT 38 37 39 73 CONECT 39 38 40 74 CONECT 40 39 42 41 CONECT 41 40 75 CONECT 42 40 43 76 CONECT 43 42 37 77 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 4 CONECT 48 6 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 12 CONECT 53 13 CONECT 54 15 CONECT 55 16 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 24 CONECT 66 25 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 31 CONECT 71 35 CONECT 72 36 CONECT 73 38 CONECT 74 39 CONECT 75 41 CONECT 76 42 CONECT 77 43 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0025496 (Deoxycalyxin A)[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])(C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H] INCHI for NP0025496 (Deoxycalyxin A)InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1 3D Structure for NP0025496 (Deoxycalyxin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H34O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 582.6490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.22537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E)-1-{2,4-dihydroxy-3-[(1E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | calyxin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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])(C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QFJRXXRSLNGSSQ-UCLDVTQQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00008123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8992391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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