Showing NP-Card for Sterhirsutin J (NP0014267)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:29:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014267 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sterhirsutin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sterhirsutin J is found in Stereum hirsutum. It was first documented in 2015 (PMID: 26068271). Based on a literature review very few articles have been published on 9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]Undec-8-ene-4-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014267 (Sterhirsutin J)Mrv1652306242119543D 67 70 0 0 0 0 999 V2000 3.7643 2.0389 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 1.0996 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.2914 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.2226 2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 0.2206 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.0828 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 0.6304 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.6642 1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.2176 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -0.9225 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -1.7061 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -1.3590 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -0.6229 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -1.0668 -2.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 0.5111 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 1.3276 -0.5998 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7847 0.7599 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 0.5345 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -0.0510 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4385 0.8695 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 0.9487 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 2.0930 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -0.5544 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -1.7668 0.1604 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3511 -1.4129 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6136 -0.7106 -1.3168 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7982 0.1712 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9789 1.3019 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 -0.6455 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9826 -0.3974 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.6872 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.7289 0.4028 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7138 -0.3785 1.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4933 -0.1396 1.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4512 -1.2044 2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.9056 3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 2.9433 3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -1.1886 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.1654 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -2.6082 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -2.2493 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -1.8875 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 1.4025 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 2.3473 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5005 0.5212 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0053 0.3707 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -1.1470 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7654 0.2576 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1411 1.8982 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 0.0831 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5732 0.8626 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 2.6221 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -1.9415 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -2.6235 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 -2.3360 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -0.0693 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -1.4153 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 1.9135 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 0.8714 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 1.9179 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 -1.6216 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 1.6930 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 0.9311 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -0.9200 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.9027 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.1914 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -1.1969 3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 2 1 0 0 0 0 21 9 1 0 0 0 0 34 23 1 0 0 0 0 33 25 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 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 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 1 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 1 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END 3D MOL for NP0014267 (Sterhirsutin J)RDKit 3D 67 70 0 0 0 0 0 0 0 0999 V2000 3.7643 2.0389 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 1.0996 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.2914 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.2226 2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 0.2206 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.0828 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 0.6304 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.6642 1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.2176 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -0.9225 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -1.7061 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -1.3590 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -0.6229 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -1.0668 -2.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 0.5111 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 1.3276 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 0.7599 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 0.5345 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -0.0510 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4385 0.8695 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 0.9487 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 2.0930 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -0.5544 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -1.7668 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -1.4129 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6136 -0.7106 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 0.1712 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9789 1.3019 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 -0.6455 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9826 -0.3974 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.6872 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.7289 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -0.3785 1.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4933 -0.1396 1.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4512 -1.2044 2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.9056 3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 2.9433 3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -1.1886 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.1654 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -2.6082 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -2.2493 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -1.8875 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 1.4025 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 2.3473 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5005 0.5212 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0053 0.3707 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -1.1470 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7654 0.2576 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1411 1.8982 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 0.0831 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5732 0.8626 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 2.6221 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -1.9415 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -2.6235 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 -2.3360 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -0.0693 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -1.4153 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 1.9135 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 0.8714 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 1.9179 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 -1.6216 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 1.6930 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 0.9311 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -0.9200 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.9027 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.1914 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -1.1969 3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 15 21 2 0 21 22 1 0 5 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 1 29 30 2 0 29 31 1 0 27 32 1 0 32 33 1 0 33 34 1 0 34 35 1 1 34 2 1 0 21 9 1 0 34 23 1 0 33 25 1 0 1 36 1 0 1 37 1 0 11 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 14 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 19 46 1 0 19 47 1 0 19 48 1 0 20 49 1 0 20 50 1 0 20 51 1 0 22 52 1 0 24 53 1 0 24 54 1 0 25 55 1 1 26 56 1 0 26 57 1 0 28 58 1 0 28 59 1 0 28 60 1 0 31 61 1 0 32 62 1 0 32 63 1 0 33 64 1 1 35 65 1 0 35 66 1 0 35 67 1 0 M END 3D SDF for NP0014267 (Sterhirsutin J)Mrv1652306242119543D 67 70 0 0 0 0 999 V2000 3.7643 2.0389 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 1.0996 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.2914 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.2226 2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 0.2206 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.0828 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 0.6304 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.6642 1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.2176 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -0.9225 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -1.7061 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -1.3590 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -0.6229 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -1.0668 -2.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 0.5111 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 1.3276 -0.5998 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7847 0.7599 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 0.5345 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -0.0510 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4385 0.8695 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 0.9487 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 2.0930 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -0.5544 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -1.7668 0.1604 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3511 -1.4129 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6136 -0.7106 -1.3168 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7982 0.1712 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9789 1.3019 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 -0.6455 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9826 -0.3974 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.6872 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.7289 0.4028 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7138 -0.3785 1.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4933 -0.1396 1.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4512 -1.2044 2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.9056 3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 2.9433 3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -1.1886 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.1654 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -2.6082 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -2.2493 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -1.8875 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 1.4025 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 2.3473 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5005 0.5212 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0053 0.3707 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -1.1470 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7654 0.2576 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1411 1.8982 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 0.0831 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5732 0.8626 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 2.6221 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -1.9415 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -2.6235 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 -2.3360 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -0.0693 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -1.4153 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 1.9135 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 0.8714 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 1.9179 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 -1.6216 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 1.6930 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 0.9311 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -0.9200 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.9027 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.1914 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -1.1969 3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 2 1 0 0 0 0 21 9 1 0 0 0 0 34 23 1 0 0 0 0 33 25 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 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 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 1 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 1 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > <DATABASE_ID> NP0014267 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C3=C(OC(=O)C4=C(C([H])=C(O[H])C(=C4O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)C(=C([H])[H])[C@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34)/t16-,19+,27-,28-/m0/s1 > <INCHI_KEY> PXLMNSODUBZTGS-UHFFFAOYSA-N > <FORMULA> C28H32O7 > <MOLECULAR_WEIGHT> 480.557 > <EXACT_MASS> 480.21480337 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 52.79275872385242 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,4S,6S)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid > <ALOGPS_LOGP> 4.45 > <JCHEM_LOGP> 6.3688675576666665 > <ALOGPS_LOGS> -4.75 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.460450492546668 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.039729542159788 > <JCHEM_PKA_STRONGEST_BASIC> -4.059160399923564 > <JCHEM_POLAR_SURFACE_AREA> 121.13000000000001 > <JCHEM_REFRACTIVITY> 132.89419999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.60e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,4S,6S)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014267 (Sterhirsutin J)RDKit 3D 67 70 0 0 0 0 0 0 0 0999 V2000 3.7643 2.0389 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 1.0996 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.2914 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.2226 2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 0.2206 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.0828 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 0.6304 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.6642 1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.2176 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -0.9225 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -1.7061 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -1.3590 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -0.6229 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -1.0668 -2.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 0.5111 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 1.3276 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 0.7599 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 0.5345 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -0.0510 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4385 0.8695 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 0.9487 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 2.0930 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -0.5544 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -1.7668 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -1.4129 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6136 -0.7106 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 0.1712 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9789 1.3019 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 -0.6455 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9826 -0.3974 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.6872 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.7289 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -0.3785 1.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4933 -0.1396 1.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4512 -1.2044 2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.9056 3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 2.9433 3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -1.1886 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.1654 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -2.6082 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -2.2493 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -1.8875 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 1.4025 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 2.3473 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5005 0.5212 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0053 0.3707 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -1.1470 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7654 0.2576 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1411 1.8982 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 0.0831 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5732 0.8626 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 2.6221 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -1.9415 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -2.6235 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 -2.3360 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -0.0693 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -1.4153 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 1.9135 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 0.8714 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 1.9179 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 -1.6216 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 1.6930 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 0.9311 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -0.9200 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.9027 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.1914 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -1.1969 3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 15 21 2 0 21 22 1 0 5 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 1 29 30 2 0 29 31 1 0 27 32 1 0 32 33 1 0 33 34 1 0 34 35 1 1 34 2 1 0 21 9 1 0 34 23 1 0 33 25 1 0 1 36 1 0 1 37 1 0 11 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 14 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 19 46 1 0 19 47 1 0 19 48 1 0 20 49 1 0 20 50 1 0 20 51 1 0 22 52 1 0 24 53 1 0 24 54 1 0 25 55 1 1 26 56 1 0 26 57 1 0 28 58 1 0 28 59 1 0 28 60 1 0 31 61 1 0 32 62 1 0 32 63 1 0 33 64 1 1 35 65 1 0 35 66 1 0 35 67 1 0 M END PDB for NP0014267 (Sterhirsutin J)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 3.764 2.039 3.052 0.00 0.00 C+0 HETATM 2 C UNK 0 3.110 1.100 2.351 0.00 0.00 C+0 HETATM 3 C UNK 0 1.695 1.291 2.025 0.00 0.00 C+0 HETATM 4 O UNK 0 0.947 2.223 2.469 0.00 0.00 O+0 HETATM 5 C UNK 0 1.338 0.221 1.112 0.00 0.00 C+0 HETATM 6 O UNK 0 0.142 -0.083 0.479 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.014 0.630 0.571 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.074 1.664 1.266 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.232 0.218 -0.141 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.216 -0.923 -0.916 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.983 -1.706 -1.026 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.340 -1.359 -1.602 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.501 -0.623 -1.498 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.636 -1.067 -2.192 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.542 0.511 -0.735 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.779 1.328 -0.600 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.785 0.760 0.294 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.014 0.535 -0.100 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.010 -0.051 0.852 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.438 0.870 -1.472 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.379 0.949 -0.035 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.551 2.093 0.689 0.00 0.00 O+0 HETATM 23 C UNK 0 2.409 -0.554 0.906 0.00 0.00 C+0 HETATM 24 C UNK 0 2.890 -1.767 0.160 0.00 0.00 C+0 HETATM 25 C UNK 0 4.351 -1.413 -0.038 0.00 0.00 C+0 HETATM 26 C UNK 0 4.614 -0.711 -1.317 0.00 0.00 C+0 HETATM 27 C UNK 0 5.798 0.171 -0.988 0.00 0.00 C+0 HETATM 28 C UNK 0 5.979 1.302 -1.962 0.00 0.00 C+0 HETATM 29 C UNK 0 7.035 -0.646 -0.922 0.00 0.00 C+0 HETATM 30 O UNK 0 7.983 -0.397 -1.699 0.00 0.00 O+0 HETATM 31 O UNK 0 7.202 -1.687 -0.030 0.00 0.00 O+0 HETATM 32 C UNK 0 5.438 0.729 0.403 0.00 0.00 C+0 HETATM 33 C UNK 0 4.714 -0.379 1.026 0.00 0.00 C+0 HETATM 34 C UNK 0 3.493 -0.140 1.804 0.00 0.00 C+0 HETATM 35 C UNK 0 3.451 -1.204 2.946 0.00 0.00 C+0 HETATM 36 H UNK 0 4.810 1.906 3.298 0.00 0.00 H+0 HETATM 37 H UNK 0 3.305 2.943 3.396 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.140 -1.189 -1.519 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.660 -2.165 -0.067 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.165 -2.608 -1.692 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.344 -2.249 -2.213 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.629 -1.888 -2.752 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.194 1.403 -1.634 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.521 2.347 -0.273 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.500 0.521 1.308 0.00 0.00 H+0 HETATM 46 H UNK 0 -10.005 0.371 0.597 0.00 0.00 H+0 HETATM 47 H UNK 0 -9.040 -1.147 0.727 0.00 0.00 H+0 HETATM 48 H UNK 0 -8.765 0.258 1.871 0.00 0.00 H+0 HETATM 49 H UNK 0 -8.141 1.898 -1.793 0.00 0.00 H+0 HETATM 50 H UNK 0 -8.087 0.083 -2.157 0.00 0.00 H+0 HETATM 51 H UNK 0 -9.573 0.863 -1.507 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.971 2.622 1.250 0.00 0.00 H+0 HETATM 53 H UNK 0 2.391 -1.942 -0.784 0.00 0.00 H+0 HETATM 54 H UNK 0 2.736 -2.624 0.827 0.00 0.00 H+0 HETATM 55 H UNK 0 4.922 -2.336 0.030 0.00 0.00 H+0 HETATM 56 H UNK 0 3.768 -0.069 -1.641 0.00 0.00 H+0 HETATM 57 H UNK 0 4.939 -1.415 -2.112 0.00 0.00 H+0 HETATM 58 H UNK 0 5.077 1.914 -1.962 0.00 0.00 H+0 HETATM 59 H UNK 0 6.158 0.871 -2.960 0.00 0.00 H+0 HETATM 60 H UNK 0 6.821 1.918 -1.603 0.00 0.00 H+0 HETATM 61 H UNK 0 7.612 -1.622 0.881 0.00 0.00 H+0 HETATM 62 H UNK 0 4.949 1.693 0.333 0.00 0.00 H+0 HETATM 63 H UNK 0 6.447 0.931 0.872 0.00 0.00 H+0 HETATM 64 H UNK 0 5.443 -0.920 1.689 0.00 0.00 H+0 HETATM 65 H UNK 0 4.279 -0.903 3.625 0.00 0.00 H+0 HETATM 66 H UNK 0 3.731 -2.191 2.530 0.00 0.00 H+0 HETATM 67 H UNK 0 2.487 -1.197 3.451 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 1 3 34 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 23 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 21 CONECT 10 9 11 12 CONECT 11 10 38 39 40 CONECT 12 10 13 41 CONECT 13 12 14 15 CONECT 14 13 42 CONECT 15 13 16 21 CONECT 16 15 17 43 44 CONECT 17 16 18 45 CONECT 18 17 19 20 CONECT 19 18 46 47 48 CONECT 20 18 49 50 51 CONECT 21 15 22 9 CONECT 22 21 52 CONECT 23 5 24 34 CONECT 24 23 25 53 54 CONECT 25 24 26 33 55 CONECT 26 25 27 56 57 CONECT 27 26 28 29 32 CONECT 28 27 58 59 60 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 61 CONECT 32 27 33 62 63 CONECT 33 32 34 25 64 CONECT 34 33 35 2 23 CONECT 35 34 65 66 67 CONECT 36 1 CONECT 37 1 CONECT 38 11 CONECT 39 11 CONECT 40 11 CONECT 41 12 CONECT 42 14 CONECT 43 16 CONECT 44 16 CONECT 45 17 CONECT 46 19 CONECT 47 19 CONECT 48 19 CONECT 49 20 CONECT 50 20 CONECT 51 20 CONECT 52 22 CONECT 53 24 CONECT 54 24 CONECT 55 25 CONECT 56 26 CONECT 57 26 CONECT 58 28 CONECT 59 28 CONECT 60 28 CONECT 61 31 CONECT 62 32 CONECT 63 32 CONECT 64 33 CONECT 65 35 CONECT 66 35 CONECT 67 35 MASTER 0 0 0 0 0 0 0 0 67 0 140 0 END SMILES for NP0014267 (Sterhirsutin J)[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C3=C(OC(=O)C4=C(C([H])=C(O[H])C(=C4O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)C(=C([H])[H])[C@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0014267 (Sterhirsutin J)InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34)/t16-,19+,27-,28-/m0/s1 3D Structure for NP0014267 (Sterhirsutin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H32O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 480.5570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 480.21480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,4S,6S)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,4S,6S)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCC1=C(O)C=C(C)C(C(=O)OC2=C3CC4CC(C)(CC4C3(C)C(=C)C2=O)C(O)=O)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PXLMNSODUBZTGS-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA016525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443708 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587696 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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