Showing NP-Card for Cespitularin D (NP0026055)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:00:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:51:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0026055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cespitularin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cespitularin D is found in Cespitularia hypotentaculata. It was first documented in 2002 (Duh, C.-Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0026055 (Cespitularin D)Mrv1652306192120003D 52 54 0 0 0 0 999 V2000 -2.9635 1.6040 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.6529 3.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 1.3646 2.3151 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2991 -0.1174 1.9213 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5991 -0.4018 0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3377 -1.7660 0.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4522 -2.9696 0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0215 -2.7289 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -1.6072 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -0.4196 -0.4999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5846 0.9327 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -0.6234 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -1.7927 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4904 -1.4404 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -1.2046 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2954 0.2605 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.7032 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 1.1356 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 0.9453 3.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8159 0.9373 4.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.0978 3.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1715 -3.2194 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -3.7457 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -4.8829 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 1.8389 5.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 1.3213 4.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 2.0211 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 1.6467 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.5773 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.6168 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3705 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -1.8927 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -1.7687 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -3.1757 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -3.8575 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 1.7414 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 1.1701 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.9613 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -0.5033 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.6202 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.1117 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.6670 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -1.5032 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -1.7630 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 1.6950 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 0.0060 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 0.7530 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.1421 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.0202 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 0.2477 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 2.7786 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.7150 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 2 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 23 8 1 0 0 0 0 19 20 1 0 0 0 0 9 8 2 0 0 0 0 19 21 1 0 0 0 0 9 10 1 0 0 0 0 21 2 1 0 0 0 0 8 7 1 0 0 0 0 2 1 2 3 0 0 0 7 6 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 3 1 0 0 0 0 2 3 1 0 0 0 0 5 10 1 0 0 0 0 16 17 1 0 0 0 0 10 11 1 6 0 0 0 13 15 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 5 31 1 6 0 0 0 15 16 1 0 0 0 0 23 24 2 0 0 0 0 13 22 1 0 0 0 0 13 14 1 6 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 6 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 M END 3D MOL for NP0026055 (Cespitularin D)RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -2.9635 1.6040 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.6529 3.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 1.3646 2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 -0.1174 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 -0.4018 0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3377 -1.7660 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -2.9696 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -2.7289 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -1.6072 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -0.4196 -0.4999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5846 0.9327 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -0.6234 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -1.7927 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4904 -1.4404 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -1.2046 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 0.2605 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.7032 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 1.1356 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 0.9453 3.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8159 0.9373 4.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.0978 3.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -3.2194 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -3.7457 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -4.8829 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 1.8389 5.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 1.3213 4.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 2.0211 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 1.6467 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.5773 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.6168 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3705 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -1.8927 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -1.7687 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -3.1757 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -3.8575 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 1.7414 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 1.1701 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.9613 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -0.5033 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.6202 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.1117 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.6670 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -1.5032 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -1.7630 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 1.6950 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 0.0060 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 0.7530 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.1421 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.0202 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 0.2477 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 2.7786 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.7150 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 2 0 22 23 1 0 18 19 1 0 23 8 1 0 19 20 1 0 9 8 2 0 19 21 1 0 9 10 1 0 21 2 1 0 8 7 1 0 2 1 2 3 7 6 1 0 5 4 1 0 6 5 1 0 4 3 1 0 2 3 1 0 5 10 1 0 16 17 1 0 10 11 1 6 13 15 1 0 10 12 1 0 9 13 1 0 5 31 1 6 15 16 1 0 23 24 2 0 13 22 1 0 13 14 1 6 7 34 1 0 7 35 1 0 6 32 1 0 6 33 1 0 15 43 1 0 15 44 1 0 18 48 1 0 19 49 1 6 20 50 1 0 21 51 1 0 21 52 1 0 1 25 1 0 1 26 1 0 4 29 1 0 4 30 1 0 3 27 1 0 3 28 1 0 17 45 1 0 17 46 1 0 17 47 1 0 11 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 12 41 1 0 14 42 1 0 M END 3D SDF for NP0026055 (Cespitularin D)Mrv1652306192120003D 52 54 0 0 0 0 999 V2000 -2.9635 1.6040 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.6529 3.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 1.3646 2.3151 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2991 -0.1174 1.9213 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5991 -0.4018 0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3377 -1.7660 0.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4522 -2.9696 0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0215 -2.7289 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -1.6072 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -0.4196 -0.4999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5846 0.9327 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -0.6234 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -1.7927 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4904 -1.4404 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -1.2046 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2954 0.2605 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.7032 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 1.1356 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 0.9453 3.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8159 0.9373 4.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.0978 3.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1715 -3.2194 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -3.7457 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -4.8829 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 1.8389 5.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 1.3213 4.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 2.0211 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 1.6467 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.5773 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.6168 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3705 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -1.8927 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -1.7687 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -3.1757 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -3.8575 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 1.7414 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 1.1701 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.9613 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -0.5033 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.6202 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.1117 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.6670 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -1.5032 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -1.7630 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 1.6950 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 0.0060 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 0.7530 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.1421 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.0202 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 0.2477 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 2.7786 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.7150 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 2 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 23 8 1 0 0 0 0 19 20 1 0 0 0 0 9 8 2 0 0 0 0 19 21 1 0 0 0 0 9 10 1 0 0 0 0 21 2 1 0 0 0 0 8 7 1 0 0 0 0 2 1 2 3 0 0 0 7 6 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 3 1 0 0 0 0 2 3 1 0 0 0 0 5 10 1 0 0 0 0 16 17 1 0 0 0 0 10 11 1 6 0 0 0 13 15 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 5 31 1 6 0 0 0 15 16 1 0 0 0 0 23 24 2 0 0 0 0 13 22 1 0 0 0 0 13 14 1 6 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 6 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 M END > <DATABASE_ID> NP0026055 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]2(O[H])OC(=O)C3=C2C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10-/t14-,15+,20-/m1/s1 > <INCHI_KEY> NAXRGDYBDAKNAZ-DPRZGDKOSA-N > <FORMULA> C20H28O4 > <MOLECULAR_WEIGHT> 332.44 > <EXACT_MASS> 332.198759382 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 36.39253845846461 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,3Z,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-3,13(16)-dien-14-one > <ALOGPS_LOGP> 2.40 > <JCHEM_LOGP> 3.3448552573333337 > <ALOGPS_LOGS> -3.41 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.227681814366587 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.177135684708713 > <JCHEM_PKA_STRONGEST_BASIC> -1.387010853252947 > <JCHEM_POLAR_SURFACE_AREA> 66.75999999999999 > <JCHEM_REFRACTIVITY> 93.82209999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.29e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3Z,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-3,13(16)-dien-14-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0026055 (Cespitularin D)RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -2.9635 1.6040 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.6529 3.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 1.3646 2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 -0.1174 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 -0.4018 0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3377 -1.7660 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -2.9696 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -2.7289 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -1.6072 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -0.4196 -0.4999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5846 0.9327 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -0.6234 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -1.7927 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4904 -1.4404 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -1.2046 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 0.2605 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.7032 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 1.1356 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 0.9453 3.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8159 0.9373 4.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.0978 3.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -3.2194 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -3.7457 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -4.8829 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 1.8389 5.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 1.3213 4.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 2.0211 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 1.6467 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.5773 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.6168 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3705 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -1.8927 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -1.7687 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -3.1757 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -3.8575 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 1.7414 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 1.1701 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.9613 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -0.5033 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.6202 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.1117 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.6670 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -1.5032 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -1.7630 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 1.6950 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 0.0060 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 0.7530 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.1421 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.0202 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 0.2477 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 2.7786 4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.7150 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 16 18 2 0 22 23 1 0 18 19 1 0 23 8 1 0 19 20 1 0 9 8 2 0 19 21 1 0 9 10 1 0 21 2 1 0 8 7 1 0 2 1 2 3 7 6 1 0 5 4 1 0 6 5 1 0 4 3 1 0 2 3 1 0 5 10 1 0 16 17 1 0 10 11 1 6 13 15 1 0 10 12 1 0 9 13 1 0 5 31 1 6 15 16 1 0 23 24 2 0 13 22 1 0 13 14 1 6 7 34 1 0 7 35 1 0 6 32 1 0 6 33 1 0 15 43 1 0 15 44 1 0 18 48 1 0 19 49 1 6 20 50 1 0 21 51 1 0 21 52 1 0 1 25 1 0 1 26 1 0 4 29 1 0 4 30 1 0 3 27 1 0 3 28 1 0 17 45 1 0 17 46 1 0 17 47 1 0 11 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 12 41 1 0 14 42 1 0 M END PDB for NP0026055 (Cespitularin D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.963 1.604 4.771 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.458 1.653 3.527 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.323 1.365 2.315 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.299 -0.117 1.921 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.599 -0.402 0.418 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.338 -1.766 0.309 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.452 -2.970 0.665 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.022 -2.729 0.360 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.448 -1.607 -0.091 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.301 -0.420 -0.500 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.585 0.933 -0.460 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.708 -0.623 -1.985 0.00 0.00 C+0 HETATM 13 C UNK 0 0.028 -1.793 -0.177 0.00 0.00 C+0 HETATM 14 O UNK 0 0.490 -1.440 -1.461 0.00 0.00 O+0 HETATM 15 C UNK 0 0.892 -1.205 0.988 0.00 0.00 C+0 HETATM 16 C UNK 0 1.295 0.261 1.034 0.00 0.00 C+0 HETATM 17 C UNK 0 2.254 0.703 -0.046 0.00 0.00 C+0 HETATM 18 C UNK 0 0.946 1.136 2.004 0.00 0.00 C+0 HETATM 19 C UNK 0 0.008 0.945 3.170 0.00 0.00 C+0 HETATM 20 O UNK 0 0.816 0.937 4.348 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.022 2.098 3.279 0.00 0.00 C+0 HETATM 22 O UNK 0 0.172 -3.219 -0.038 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.981 -3.746 0.446 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.129 -4.883 0.851 0.00 0.00 O+0 HETATM 25 H UNK 0 -2.353 1.839 5.639 0.00 0.00 H+0 HETATM 26 H UNK 0 -3.995 1.321 4.957 0.00 0.00 H+0 HETATM 27 H UNK 0 -3.027 2.021 1.493 0.00 0.00 H+0 HETATM 28 H UNK 0 -4.363 1.647 2.529 0.00 0.00 H+0 HETATM 29 H UNK 0 -2.349 -0.577 2.204 0.00 0.00 H+0 HETATM 30 H UNK 0 -4.054 -0.617 2.544 0.00 0.00 H+0 HETATM 31 H UNK 0 -4.288 0.371 0.050 0.00 0.00 H+0 HETATM 32 H UNK 0 -4.723 -1.893 -0.710 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.229 -1.769 0.949 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.548 -3.176 1.739 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.817 -3.857 0.137 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.258 1.741 -0.768 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.227 1.170 0.535 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.726 0.961 -1.138 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.847 -0.503 -2.654 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.116 -1.620 -2.183 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.463 0.112 -2.288 0.00 0.00 H+0 HETATM 42 H UNK 0 1.434 -1.667 -1.468 0.00 0.00 H+0 HETATM 43 H UNK 0 0.433 -1.503 1.938 0.00 0.00 H+0 HETATM 44 H UNK 0 1.842 -1.763 0.990 0.00 0.00 H+0 HETATM 45 H UNK 0 2.674 1.695 0.154 0.00 0.00 H+0 HETATM 46 H UNK 0 3.095 0.006 -0.121 0.00 0.00 H+0 HETATM 47 H UNK 0 1.751 0.753 -1.016 0.00 0.00 H+0 HETATM 48 H UNK 0 1.366 2.142 1.959 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.497 -0.020 3.130 0.00 0.00 H+0 HETATM 50 H UNK 0 1.489 0.248 4.221 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.720 2.779 4.088 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.020 2.715 2.371 0.00 0.00 H+0 CONECT 1 2 25 26 CONECT 2 21 1 3 CONECT 3 4 2 27 28 CONECT 4 5 3 29 30 CONECT 5 4 6 10 31 CONECT 6 7 5 32 33 CONECT 7 8 6 34 35 CONECT 8 23 9 7 CONECT 9 8 10 13 CONECT 10 9 5 11 12 CONECT 11 10 36 37 38 CONECT 12 10 39 40 41 CONECT 13 15 9 22 14 CONECT 14 13 42 CONECT 15 13 16 43 44 CONECT 16 18 17 15 CONECT 17 16 45 46 47 CONECT 18 16 19 48 CONECT 19 18 20 21 49 CONECT 20 19 50 CONECT 21 19 2 51 52 CONECT 22 23 13 CONECT 23 22 8 24 CONECT 24 23 CONECT 25 1 CONECT 26 1 CONECT 27 3 CONECT 28 3 CONECT 29 4 CONECT 30 4 CONECT 31 5 CONECT 32 6 CONECT 33 6 CONECT 34 7 CONECT 35 7 CONECT 36 11 CONECT 37 11 CONECT 38 11 CONECT 39 12 CONECT 40 12 CONECT 41 12 CONECT 42 14 CONECT 43 15 CONECT 44 15 CONECT 45 17 CONECT 46 17 CONECT 47 17 CONECT 48 18 CONECT 49 19 CONECT 50 20 CONECT 51 21 CONECT 52 21 MASTER 0 0 0 0 0 0 0 0 52 0 108 0 END SMILES for NP0026055 (Cespitularin D)[H]O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]2(O[H])OC(=O)C3=C2C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C1([H])[H] INCHI for NP0026055 (Cespitularin D)InChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10-/t14-,15+,20-/m1/s1 3D Structure for NP0026055 (Cespitularin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H28O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 332.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 332.19876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3Z,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-3,13(16)-dien-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3Z,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.0^{13,16}]heptadeca-3,13(16)-dien-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]2(O[H])OC(=O)C3=C2C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10-/t14-,15+,20-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NAXRGDYBDAKNAZ-DPRZGDKOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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