Showing NP-Card for 2-acetoxylupeol (NP0042131)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:52:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:17:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-acetoxylupeol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lupa-20(29)-ene-2alpha,3beta-diol 2-acetate is also known as lupa-20(29)-ene-2α,3β-diol 2-acetic acid. 2-acetoxylupeol is found in Salvia leriifolia. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on Lupa-20(29)-ene-2alpha,3beta-diol 2-acetate (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042131 (2-acetoxylupeol)Mrv1652306212101523D 87 91 0 0 0 0 999 V2000 0.3545 -1.7144 -5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -0.5286 -5.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.3122 -5.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.6247 -4.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0139 1.7401 -6.0172 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0293 3.0785 -5.2609 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5936 2.7630 -3.8949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1359 2.7478 -4.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 3.7392 -2.7783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6310 3.2150 -1.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1570 1.7536 -1.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3936 1.8673 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 0.7919 -2.2825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0082 -0.6373 -2.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5655 -1.2179 -0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3403 -0.3146 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7295 -0.9838 1.9212 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2213 -1.3909 1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.2778 2.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0753 -2.8806 3.5199 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0207 -3.9819 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -4.9751 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -6.0392 4.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -4.9933 5.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -1.8482 4.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3986 -2.3954 5.9153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.5260 4.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7735 -0.7305 5.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 0.4894 5.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 0.0254 3.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9787 1.3987 2.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5774 2.0274 1.5179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8791 1.1528 0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4267 1.1622 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.3855 -3.6078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7061 -1.8895 -5.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -2.5450 -5.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.1922 -3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 0.5782 -5.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.1585 -5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 0.2386 -4.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 1.7055 -6.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.6415 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.3953 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 3.8701 -5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 3.7523 -4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 2.4356 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 2.0837 -4.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 3.9156 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.7197 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 3.9108 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 3.2951 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.2480 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.5727 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 0.9175 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 0.7174 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -1.2986 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -0.6816 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -1.4136 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -2.1951 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.2204 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -0.6168 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -2.2856 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -1.6401 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -3.0559 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -2.0762 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -3.2854 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -6.8408 4.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -6.4589 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -5.6204 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.6140 4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -3.2222 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.5782 4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -0.9293 6.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.1600 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 0.0723 6.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 1.4031 5.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.7722 5.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 0.2138 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 1.3341 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.0985 3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.2391 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 3.0013 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 0.8623 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 0.5028 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 2.1627 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 1.5391 -3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 17 30 1 0 0 0 0 17 18 1 6 0 0 0 11 12 1 1 0 0 0 27 29 1 1 0 0 0 20 25 1 0 0 0 0 13 11 1 0 0 0 0 17 16 1 0 0 0 0 30 31 1 0 0 0 0 16 15 1 0 0 0 0 33 11 1 0 0 0 0 7 8 1 6 0 0 0 13 35 1 0 0 0 0 16 61 1 1 0 0 0 11 10 1 0 0 0 0 30 79 1 6 0 0 0 10 9 1 0 0 0 0 20 21 1 0 0 0 0 9 7 1 0 0 0 0 13 56 1 6 0 0 0 35 7 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 17 19 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 35 1 0 0 0 0 32 33 1 0 0 0 0 4 2 1 0 0 0 0 19 20 1 0 0 0 0 2 1 2 3 0 0 0 16 33 1 0 0 0 0 2 3 1 0 0 0 0 30 27 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 22 24 2 0 0 0 0 33 34 1 6 0 0 0 22 23 1 0 0 0 0 27 25 1 0 0 0 0 35 87 1 1 0 0 0 26 72 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 1 0 0 0 25 71 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 4 41 1 1 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 M END 3D MOL for NP0042131 (2-acetoxylupeol)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 0.3545 -1.7144 -5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -0.5286 -5.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.3122 -5.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.6247 -4.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0139 1.7401 -6.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 3.0785 -5.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 2.7630 -3.8949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1359 2.7478 -4.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 3.7392 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 3.2150 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.7536 -1.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3936 1.8673 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 0.7919 -2.2825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0082 -0.6373 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -1.2179 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -0.3146 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7295 -0.9838 1.9212 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2213 -1.3909 1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.2778 2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -2.8806 3.5199 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0207 -3.9819 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -4.9751 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -6.0392 4.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -4.9933 5.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -1.8482 4.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3986 -2.3954 5.9153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.5260 4.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7735 -0.7305 5.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 0.4894 5.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 0.0254 3.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9787 1.3987 2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 2.0274 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 1.1528 0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4267 1.1622 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.3855 -3.6078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7061 -1.8895 -5.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -2.5450 -5.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.1922 -3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 0.5782 -5.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.1585 -5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 0.2386 -4.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 1.7055 -6.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.6415 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.3953 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 3.8701 -5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 3.7523 -4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 2.4356 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 2.0837 -4.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 3.9156 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.7197 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 3.9108 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 3.2951 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.2480 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.5727 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 0.9175 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 0.7174 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -1.2986 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -0.6816 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -1.4136 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -2.1951 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.2204 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -0.6168 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -2.2856 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -1.6401 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -3.0559 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -2.0762 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -3.2854 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -6.8408 4.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -6.4589 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -5.6204 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.6140 4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -3.2222 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.5782 4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -0.9293 6.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.1600 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 0.0723 6.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 1.4031 5.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.7722 5.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 0.2138 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 1.3341 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.0985 3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.2391 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 3.0013 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 0.8623 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 0.5028 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 2.1627 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 1.5391 -3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 17 30 1 0 17 18 1 6 11 12 1 1 27 29 1 1 20 25 1 0 13 11 1 0 17 16 1 0 30 31 1 0 16 15 1 0 33 11 1 0 7 8 1 6 13 35 1 0 16 61 1 1 11 10 1 0 30 79 1 6 10 9 1 0 20 21 1 0 9 7 1 0 13 56 1 6 35 7 1 0 13 14 1 0 27 28 1 0 14 15 1 0 31 32 1 0 17 19 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 35 1 0 32 33 1 0 4 2 1 0 19 20 1 0 2 1 2 3 16 33 1 0 2 3 1 0 30 27 1 0 21 22 1 0 25 26 1 0 22 24 2 0 33 34 1 6 22 23 1 0 27 25 1 0 35 87 1 1 26 72 1 0 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 14 57 1 0 14 58 1 0 15 59 1 0 15 60 1 0 19 65 1 0 19 66 1 0 20 67 1 1 25 71 1 6 12 53 1 0 12 54 1 0 12 55 1 0 10 51 1 0 10 52 1 0 9 49 1 0 9 50 1 0 28 73 1 0 28 74 1 0 28 75 1 0 34 84 1 0 34 85 1 0 34 86 1 0 18 62 1 0 18 63 1 0 18 64 1 0 29 76 1 0 29 77 1 0 29 78 1 0 8 46 1 0 8 47 1 0 8 48 1 0 6 44 1 0 6 45 1 0 5 42 1 0 5 43 1 0 4 41 1 1 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 23 68 1 0 23 69 1 0 23 70 1 0 M END 3D SDF for NP0042131 (2-acetoxylupeol)Mrv1652306212101523D 87 91 0 0 0 0 999 V2000 0.3545 -1.7144 -5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -0.5286 -5.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.3122 -5.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.6247 -4.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0139 1.7401 -6.0172 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0293 3.0785 -5.2609 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5936 2.7630 -3.8949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1359 2.7478 -4.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 3.7392 -2.7783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6310 3.2150 -1.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1570 1.7536 -1.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3936 1.8673 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 0.7919 -2.2825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0082 -0.6373 -2.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5655 -1.2179 -0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3403 -0.3146 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7295 -0.9838 1.9212 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2213 -1.3909 1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.2778 2.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0753 -2.8806 3.5199 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0207 -3.9819 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -4.9751 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -6.0392 4.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -4.9933 5.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -1.8482 4.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3986 -2.3954 5.9153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.5260 4.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7735 -0.7305 5.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 0.4894 5.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 0.0254 3.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9787 1.3987 2.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5774 2.0274 1.5179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8791 1.1528 0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4267 1.1622 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.3855 -3.6078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7061 -1.8895 -5.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -2.5450 -5.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.1922 -3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 0.5782 -5.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.1585 -5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 0.2386 -4.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 1.7055 -6.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.6415 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.3953 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 3.8701 -5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 3.7523 -4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 2.4356 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 2.0837 -4.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 3.9156 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.7197 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 3.9108 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 3.2951 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.2480 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.5727 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 0.9175 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 0.7174 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -1.2986 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -0.6816 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -1.4136 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -2.1951 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.2204 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -0.6168 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -2.2856 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -1.6401 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -3.0559 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -2.0762 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -3.2854 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -6.8408 4.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -6.4589 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -5.6204 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.6140 4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -3.2222 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.5782 4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -0.9293 6.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.1600 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 0.0723 6.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 1.4031 5.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.7722 5.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 0.2138 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 1.3341 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.0985 3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.2391 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 3.0013 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 0.8623 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 0.5028 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 2.1627 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 1.5391 -3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 17 30 1 0 0 0 0 17 18 1 6 0 0 0 11 12 1 1 0 0 0 27 29 1 1 0 0 0 20 25 1 0 0 0 0 13 11 1 0 0 0 0 17 16 1 0 0 0 0 30 31 1 0 0 0 0 16 15 1 0 0 0 0 33 11 1 0 0 0 0 7 8 1 6 0 0 0 13 35 1 0 0 0 0 16 61 1 1 0 0 0 11 10 1 0 0 0 0 30 79 1 6 0 0 0 10 9 1 0 0 0 0 20 21 1 0 0 0 0 9 7 1 0 0 0 0 13 56 1 6 0 0 0 35 7 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 17 19 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 35 1 0 0 0 0 32 33 1 0 0 0 0 4 2 1 0 0 0 0 19 20 1 0 0 0 0 2 1 2 3 0 0 0 16 33 1 0 0 0 0 2 3 1 0 0 0 0 30 27 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 22 24 2 0 0 0 0 33 34 1 6 0 0 0 22 23 1 0 0 0 0 27 25 1 0 0 0 0 35 87 1 1 0 0 0 26 72 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 1 0 0 0 25 71 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 4 41 1 1 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 M END > <DATABASE_ID> NP0042131 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(35-20(3)33)27(34)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27-,29+,30-,31+,32+/m0/s1 > <INCHI_KEY> PLUCNGUFNCKKDY-BSWRRYCBSA-N > <FORMULA> C32H52O3 > <MOLECULAR_WEIGHT> 484.765 > <EXACT_MASS> 484.391645534 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 59.036757908507106 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate > <ALOGPS_LOGP> 5.71 > <JCHEM_LOGP> 6.814268284333336 > <ALOGPS_LOGS> -6.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.738491806596823 > <JCHEM_PKA_STRONGEST_BASIC> -3.3505836837945493 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 141.42130000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.80e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042131 (2-acetoxylupeol)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 0.3545 -1.7144 -5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -0.5286 -5.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.3122 -5.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.6247 -4.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0139 1.7401 -6.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 3.0785 -5.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 2.7630 -3.8949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1359 2.7478 -4.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 3.7392 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 3.2150 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.7536 -1.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3936 1.8673 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 0.7919 -2.2825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0082 -0.6373 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -1.2179 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -0.3146 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7295 -0.9838 1.9212 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2213 -1.3909 1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.2778 2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -2.8806 3.5199 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0207 -3.9819 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -4.9751 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -6.0392 4.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -4.9933 5.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -1.8482 4.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3986 -2.3954 5.9153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.5260 4.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7735 -0.7305 5.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 0.4894 5.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 0.0254 3.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9787 1.3987 2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 2.0274 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 1.1528 0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4267 1.1622 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.3855 -3.6078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7061 -1.8895 -5.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -2.5450 -5.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.1922 -3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 0.5782 -5.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.1585 -5.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 0.2386 -4.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 1.7055 -6.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.6415 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.3953 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 3.8701 -5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 3.7523 -4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 2.4356 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 2.0837 -4.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 3.9156 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.7197 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 3.9108 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 3.2951 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.2480 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.5727 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 0.9175 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 0.7174 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -1.2986 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -0.6816 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -1.4136 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -2.1951 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.2204 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -0.6168 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -2.2856 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -1.6401 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -3.0559 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -2.0762 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -3.2854 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -6.8408 4.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -6.4589 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -5.6204 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.6140 4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -3.2222 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -1.5782 4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -0.9293 6.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.1600 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 0.0723 6.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 1.4031 5.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.7722 5.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 0.2138 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 1.3341 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.0985 3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.2391 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 3.0013 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 0.8623 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 0.5028 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 2.1627 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 1.5391 -3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 17 30 1 0 17 18 1 6 11 12 1 1 27 29 1 1 20 25 1 0 13 11 1 0 17 16 1 0 30 31 1 0 16 15 1 0 33 11 1 0 7 8 1 6 13 35 1 0 16 61 1 1 11 10 1 0 30 79 1 6 10 9 1 0 20 21 1 0 9 7 1 0 13 56 1 6 35 7 1 0 13 14 1 0 27 28 1 0 14 15 1 0 31 32 1 0 17 19 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 35 1 0 32 33 1 0 4 2 1 0 19 20 1 0 2 1 2 3 16 33 1 0 2 3 1 0 30 27 1 0 21 22 1 0 25 26 1 0 22 24 2 0 33 34 1 6 22 23 1 0 27 25 1 0 35 87 1 1 26 72 1 0 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 14 57 1 0 14 58 1 0 15 59 1 0 15 60 1 0 19 65 1 0 19 66 1 0 20 67 1 1 25 71 1 6 12 53 1 0 12 54 1 0 12 55 1 0 10 51 1 0 10 52 1 0 9 49 1 0 9 50 1 0 28 73 1 0 28 74 1 0 28 75 1 0 34 84 1 0 34 85 1 0 34 86 1 0 18 62 1 0 18 63 1 0 18 64 1 0 29 76 1 0 29 77 1 0 29 78 1 0 8 46 1 0 8 47 1 0 8 48 1 0 6 44 1 0 6 45 1 0 5 42 1 0 5 43 1 0 4 41 1 1 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 23 68 1 0 23 69 1 0 23 70 1 0 M END PDB for NP0042131 (2-acetoxylupeol)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.355 -1.714 -5.654 0.00 0.00 C+0 HETATM 2 C UNK 0 0.819 -0.529 -5.222 0.00 0.00 C+0 HETATM 3 C UNK 0 2.297 -0.312 -5.031 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.131 0.625 -4.941 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.014 1.740 -6.017 0.00 0.00 C+0 HETATM 6 C UNK 0 0.029 3.079 -5.261 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.594 2.763 -3.895 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.136 2.748 -4.051 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.202 3.739 -2.778 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.631 3.215 -1.393 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.157 1.754 -1.062 0.00 0.00 C+0 HETATM 12 C UNK 0 1.394 1.867 -0.854 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.472 0.792 -2.283 0.00 0.00 C+0 HETATM 14 C UNK 0 0.008 -0.637 -2.006 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.566 -1.218 -0.710 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.340 -0.315 0.524 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.730 -0.984 1.921 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.221 -1.391 1.974 0.00 0.00 C+0 HETATM 19 C UNK 0 0.118 -2.278 2.110 0.00 0.00 C+0 HETATM 20 C UNK 0 0.075 -2.881 3.520 0.00 0.00 C+0 HETATM 21 O UNK 0 1.021 -3.982 3.511 0.00 0.00 O+0 HETATM 22 C UNK 0 0.798 -4.975 4.412 0.00 0.00 C+0 HETATM 23 C UNK 0 1.842 -6.039 4.283 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.121 -4.993 5.221 0.00 0.00 O+0 HETATM 25 C UNK 0 0.477 -1.848 4.592 0.00 0.00 C+0 HETATM 26 O UNK 0 0.399 -2.395 5.915 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.347 -0.526 4.526 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.774 -0.731 5.076 0.00 0.00 C+0 HETATM 29 C UNK 0 0.339 0.489 5.485 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.305 0.025 3.053 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.979 1.399 2.857 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.577 2.027 1.518 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.879 1.153 0.270 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.427 1.162 0.084 0.00 0.00 C+0 HETATM 35 C UNK 0 0.055 1.385 -3.608 0.00 0.00 C+0 HETATM 36 H UNK 0 -0.706 -1.890 -5.808 0.00 0.00 H+0 HETATM 37 H UNK 0 1.021 -2.545 -5.866 0.00 0.00 H+0 HETATM 38 H UNK 0 2.538 -0.192 -3.971 0.00 0.00 H+0 HETATM 39 H UNK 0 2.636 0.578 -5.569 0.00 0.00 H+0 HETATM 40 H UNK 0 2.884 -1.159 -5.404 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.160 0.239 -4.969 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.892 1.706 -6.674 0.00 0.00 H+0 HETATM 43 H UNK 0 0.864 1.642 -6.664 0.00 0.00 H+0 HETATM 44 H UNK 0 1.074 3.395 -5.148 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.496 3.870 -5.805 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.500 3.752 -4.299 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.654 2.436 -3.141 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.475 2.084 -4.852 0.00 0.00 H+0 HETATM 49 H UNK 0 0.880 3.916 -2.786 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.663 4.720 -2.951 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.254 3.911 -0.632 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.718 3.295 -1.344 0.00 0.00 H+0 HETATM 53 H UNK 0 1.911 2.248 -1.738 0.00 0.00 H+0 HETATM 54 H UNK 0 1.646 2.573 -0.057 0.00 0.00 H+0 HETATM 55 H UNK 0 1.875 0.918 -0.616 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.558 0.717 -2.396 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.306 -1.299 -2.819 0.00 0.00 H+0 HETATM 58 H UNK 0 1.102 -0.682 -1.976 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.631 -1.414 -0.864 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.096 -2.195 -0.562 0.00 0.00 H+0 HETATM 61 H UNK 0 0.750 -0.220 0.602 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.860 -0.617 2.401 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.394 -2.286 2.576 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.620 -1.640 0.988 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.205 -3.056 1.407 0.00 0.00 H+0 HETATM 66 H UNK 0 1.167 -2.076 1.853 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.921 -3.285 3.725 0.00 0.00 H+0 HETATM 68 H UNK 0 1.633 -6.841 4.997 0.00 0.00 H+0 HETATM 69 H UNK 0 1.821 -6.459 3.274 0.00 0.00 H+0 HETATM 70 H UNK 0 2.827 -5.620 4.506 0.00 0.00 H+0 HETATM 71 H UNK 0 1.540 -1.614 4.444 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.126 -3.222 5.892 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.286 -1.578 4.620 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.756 -0.929 6.155 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.393 0.160 4.932 0.00 0.00 H+0 HETATM 76 H UNK 0 0.468 0.072 6.490 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.252 1.403 5.605 0.00 0.00 H+0 HETATM 78 H UNK 0 1.332 0.772 5.117 0.00 0.00 H+0 HETATM 79 H UNK 0 0.768 0.214 2.878 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.066 1.334 2.944 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.661 2.099 3.636 0.00 0.00 H+0 HETATM 82 H UNK 0 0.493 2.239 1.590 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.074 3.001 1.428 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.962 0.862 0.982 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.770 0.503 -0.716 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.811 2.163 -0.129 0.00 0.00 H+0 HETATM 87 H UNK 0 1.135 1.539 -3.494 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 4 1 3 CONECT 3 2 38 39 40 CONECT 4 5 35 2 41 CONECT 5 6 4 42 43 CONECT 6 7 5 44 45 CONECT 7 8 9 35 6 CONECT 8 7 46 47 48 CONECT 9 10 7 49 50 CONECT 10 11 9 51 52 CONECT 11 12 13 33 10 CONECT 12 11 53 54 55 CONECT 13 11 35 56 14 CONECT 14 13 15 57 58 CONECT 15 16 14 59 60 CONECT 16 17 15 61 33 CONECT 17 30 18 16 19 CONECT 18 17 62 63 64 CONECT 19 17 20 65 66 CONECT 20 25 21 19 67 CONECT 21 20 22 CONECT 22 21 24 23 CONECT 23 22 68 69 70 CONECT 24 22 CONECT 25 20 26 27 71 CONECT 26 25 72 CONECT 27 29 28 30 25 CONECT 28 27 73 74 75 CONECT 29 27 76 77 78 CONECT 30 17 31 79 27 CONECT 31 30 32 80 81 CONECT 32 31 33 82 83 CONECT 33 11 32 16 34 CONECT 34 33 84 85 86 CONECT 35 13 7 4 87 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 8 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 12 CONECT 54 12 CONECT 55 12 CONECT 56 13 CONECT 57 14 CONECT 58 14 CONECT 59 15 CONECT 60 15 CONECT 61 16 CONECT 62 18 CONECT 63 18 CONECT 64 18 CONECT 65 19 CONECT 66 19 CONECT 67 20 CONECT 68 23 CONECT 69 23 CONECT 70 23 CONECT 71 25 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 29 CONECT 77 29 CONECT 78 29 CONECT 79 30 CONECT 80 31 CONECT 81 31 CONECT 82 32 CONECT 83 32 CONECT 84 34 CONECT 85 34 CONECT 86 34 CONECT 87 35 MASTER 0 0 0 0 0 0 0 0 87 0 182 0 END SMILES for NP0042131 (2-acetoxylupeol)[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0042131 (2-acetoxylupeol)InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(35-20(3)33)27(34)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27-,29+,30-,31+,32+/m0/s1 3D Structure for NP0042131 (2-acetoxylupeol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H52O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.7650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.39165 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5R,8R,9R,10R,13R,14R,16R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(35-20(3)33)27(34)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27-,29+,30-,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PLUCNGUFNCKKDY-BSWRRYCBSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 102203082 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|