Showing NP-Card for 13-hydroxy-4(16),7,10-dolabellatrien-3-one (NP0040760)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:50:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:14:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 13-hydroxy-4(16),7,10-dolabellatrien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 13-hydroxy-4(16),7,10-dolabellatrien-3-one is found in ClaWularia inflata var. luzoniana. It was first documented in 2006 (Wang, S.-K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one)Mrv1652306212100503D 52 53 0 0 0 0 999 V2000 -4.0668 -1.1495 -4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -0.7258 -3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.0884 -3.9833 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4477 1.2881 -3.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6010 2.1753 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 2.5624 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.5025 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 2.1605 -0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2362 1.4852 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 0.2080 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -0.2191 1.9342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8386 -0.1000 3.4114 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9945 -0.3740 4.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 1.2752 3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -1.6765 1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6542 -1.7604 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -2.2202 0.9627 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4777 -1.0087 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0985 -0.9981 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -1.1629 -1.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3885 -0.9003 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 -0.9155 -1.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -1.0544 -5.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -1.5950 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 0.0233 -5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -0.7844 -3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.1537 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 1.8154 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 2.5347 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 2.9980 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 4.3715 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 3.8793 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 1.5491 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 3.0725 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 2.1760 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 0.3798 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -0.8495 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -1.3834 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.3373 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -0.2814 5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.4613 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 1.3402 4.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 2.0782 3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 -2.2960 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.3053 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -2.9673 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.7295 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -0.1408 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -1.9071 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.9442 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.5113 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -2.1857 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 0 0 0 17 15 1 0 0 0 0 15 11 1 0 0 0 0 11 10 1 0 0 0 0 9 10 2 0 0 0 0 2 21 1 0 0 0 0 21 20 1 0 0 0 0 18 20 1 0 0 0 0 2 1 2 3 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 29 1 0 0 0 0 10 18 1 0 0 0 0 21 22 2 0 0 0 0 18 19 1 1 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 3 2 1 0 0 0 0 12 14 1 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 15 44 1 1 0 0 0 11 36 1 1 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 12 37 1 1 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 45 1 0 0 0 0 M END 3D MOL for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one)RDKit 3D 52 53 0 0 0 0 0 0 0 0999 V2000 -4.0668 -1.1495 -4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -0.7258 -3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.0884 -3.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 1.2881 -3.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 2.1753 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 2.5624 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.5025 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 2.1605 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 1.4852 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 0.2080 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -0.2191 1.9342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8386 -0.1000 3.4114 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9945 -0.3740 4.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 1.2752 3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -1.6765 1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6542 -1.7604 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -2.2202 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -1.0087 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0985 -0.9981 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -1.1629 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -0.9003 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 -0.9155 -1.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -1.0544 -5.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -1.5950 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 0.0233 -5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -0.7844 -3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.1537 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 1.8154 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 2.5347 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 2.9980 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 4.3715 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 3.8793 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 1.5491 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 3.0725 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 2.1760 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 0.3798 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -0.8495 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -1.3834 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.3373 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -0.2814 5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.4613 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 1.3402 4.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 2.0782 3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 -2.2960 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.3053 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -2.9673 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.7295 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -0.1408 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -1.9071 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.9442 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.5113 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -2.1857 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 17 15 1 0 15 11 1 0 11 10 1 0 9 10 2 0 2 21 1 0 21 20 1 0 18 20 1 0 2 1 2 3 5 6 2 0 6 7 1 0 6 8 1 0 5 29 1 0 10 18 1 0 21 22 2 0 18 19 1 1 5 4 1 0 11 12 1 0 4 3 1 0 12 13 1 0 3 2 1 0 12 14 1 0 8 9 1 0 15 16 1 0 4 27 1 0 4 28 1 0 3 25 1 0 3 26 1 0 8 33 1 0 8 34 1 0 9 35 1 0 20 51 1 0 20 52 1 0 17 46 1 0 17 47 1 0 15 44 1 1 11 36 1 1 1 23 1 0 1 24 1 0 7 30 1 0 7 31 1 0 7 32 1 0 19 48 1 0 19 49 1 0 19 50 1 0 12 37 1 1 13 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 14 43 1 0 16 45 1 0 M END 3D SDF for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one)Mrv1652306212100503D 52 53 0 0 0 0 999 V2000 -4.0668 -1.1495 -4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -0.7258 -3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.0884 -3.9833 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4477 1.2881 -3.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6010 2.1753 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 2.5624 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.5025 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 2.1605 -0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2362 1.4852 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 0.2080 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -0.2191 1.9342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8386 -0.1000 3.4114 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9945 -0.3740 4.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 1.2752 3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -1.6765 1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6542 -1.7604 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -2.2202 0.9627 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4777 -1.0087 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0985 -0.9981 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -1.1629 -1.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3885 -0.9003 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 -0.9155 -1.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -1.0544 -5.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -1.5950 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 0.0233 -5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -0.7844 -3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.1537 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 1.8154 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 2.5347 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 2.9980 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 4.3715 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 3.8793 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 1.5491 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 3.0725 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 2.1760 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 0.3798 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -0.8495 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -1.3834 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.3373 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -0.2814 5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.4613 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 1.3402 4.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 2.0782 3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 -2.2960 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.3053 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -2.9673 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.7295 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -0.1408 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -1.9071 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.9442 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.5113 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -2.1857 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 0 0 0 17 15 1 0 0 0 0 15 11 1 0 0 0 0 11 10 1 0 0 0 0 9 10 2 0 0 0 0 2 21 1 0 0 0 0 21 20 1 0 0 0 0 18 20 1 0 0 0 0 2 1 2 3 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 29 1 0 0 0 0 10 18 1 0 0 0 0 21 22 2 0 0 0 0 18 19 1 1 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 3 2 1 0 0 0 0 12 14 1 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 15 44 1 1 0 0 0 11 36 1 1 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 12 37 1 1 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 45 1 0 0 0 0 M END > <DATABASE_ID> NP0040760 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]2(\C(=C([H])/C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])C(=C([H])[H])C(=O)C2([H])[H])C([H])([H])[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,18-19,22H,4,6,8-9,11-12H2,1-3,5H3/b14-7-,16-10-/t18-,19-,20+/m0/s1 > <INCHI_KEY> NKHTWDHIBRDYEV-ZXEGAZAISA-N > <FORMULA> C20H30O2 > <MOLECULAR_WEIGHT> 302.458 > <EXACT_MASS> 302.224580206 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 35.761390161129775 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,11H-cyclopenta[11]annulen-5-one > <ALOGPS_LOGP> 4.80 > <JCHEM_LOGP> 4.202975508333335 > <ALOGPS_LOGS> -4.13 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.76511167446157 > <JCHEM_PKA_STRONGEST_BASIC> -0.7145090928661396 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 93.54069999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.24e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,3aS)-2-hydroxy-1-isopropyl-3a,10-dimethyl-6-methylidene-1H,2H,3H,4H,7H,8H,11H-cyclopenta[11]annulen-5-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one)RDKit 3D 52 53 0 0 0 0 0 0 0 0999 V2000 -4.0668 -1.1495 -4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -0.7258 -3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.0884 -3.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 1.2881 -3.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 2.1753 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 2.5624 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.5025 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 2.1605 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 1.4852 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 0.2080 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -0.2191 1.9342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8386 -0.1000 3.4114 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9945 -0.3740 4.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 1.2752 3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -1.6765 1.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6542 -1.7604 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -2.2202 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -1.0087 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0985 -0.9981 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -1.1629 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -0.9003 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 -0.9155 -1.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -1.0544 -5.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -1.5950 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 0.0233 -5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -0.7844 -3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.1537 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 1.8154 -4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 2.5347 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 2.9980 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 4.3715 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 3.8793 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 1.5491 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 3.0725 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 2.1760 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 0.3798 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -0.8495 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -1.3834 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.3373 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -0.2814 5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.4613 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 1.3402 4.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 2.0782 3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 -2.2960 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.3053 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -2.9673 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.7295 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -0.1408 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -1.9071 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.9442 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.5113 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -2.1857 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 17 15 1 0 15 11 1 0 11 10 1 0 9 10 2 0 2 21 1 0 21 20 1 0 18 20 1 0 2 1 2 3 5 6 2 0 6 7 1 0 6 8 1 0 5 29 1 0 10 18 1 0 21 22 2 0 18 19 1 1 5 4 1 0 11 12 1 0 4 3 1 0 12 13 1 0 3 2 1 0 12 14 1 0 8 9 1 0 15 16 1 0 4 27 1 0 4 28 1 0 3 25 1 0 3 26 1 0 8 33 1 0 8 34 1 0 9 35 1 0 20 51 1 0 20 52 1 0 17 46 1 0 17 47 1 0 15 44 1 1 11 36 1 1 1 23 1 0 1 24 1 0 7 30 1 0 7 31 1 0 7 32 1 0 19 48 1 0 19 49 1 0 19 50 1 0 12 37 1 1 13 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 14 43 1 0 16 45 1 0 M END PDB for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one)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 -4.067 -1.149 -4.333 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.109 -0.726 -3.489 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.836 -0.088 -3.983 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.448 1.288 -3.411 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.601 2.175 -3.041 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.985 2.562 -1.806 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.160 3.502 -1.662 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.308 2.160 -0.508 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.236 1.485 0.462 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.277 0.208 0.896 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.320 -0.219 1.934 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.839 -0.100 3.411 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.995 -0.374 4.386 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.249 1.275 3.747 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.601 -1.677 1.538 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.654 -1.760 0.583 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.294 -2.220 0.963 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.478 -1.009 0.429 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.099 -0.998 1.129 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.212 -1.163 -1.093 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.389 -0.900 -2.022 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.554 -0.916 -1.623 0.00 0.00 O+0 HETATM 23 H UNK 0 -3.962 -1.054 -5.409 0.00 0.00 H+0 HETATM 24 H UNK 0 -4.991 -1.595 -3.973 0.00 0.00 H+0 HETATM 25 H UNK 0 -1.896 0.023 -5.075 0.00 0.00 H+0 HETATM 26 H UNK 0 -1.003 -0.784 -3.817 0.00 0.00 H+0 HETATM 27 H UNK 0 -0.756 1.154 -2.576 0.00 0.00 H+0 HETATM 28 H UNK 0 -0.849 1.815 -4.166 0.00 0.00 H+0 HETATM 29 H UNK 0 -3.174 2.535 -3.897 0.00 0.00 H+0 HETATM 30 H UNK 0 -5.004 2.998 -1.181 0.00 0.00 H+0 HETATM 31 H UNK 0 -3.878 4.372 -1.058 0.00 0.00 H+0 HETATM 32 H UNK 0 -4.511 3.879 -2.628 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.420 1.549 -0.669 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.928 3.072 -0.028 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.953 2.176 0.910 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.232 0.380 1.805 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.061 -0.850 3.605 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.398 -1.383 4.271 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.814 0.337 4.236 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.656 -0.281 5.424 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.324 1.461 3.192 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.996 1.340 4.811 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.959 2.078 3.522 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.919 -2.296 2.380 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.357 -1.305 -0.237 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.488 -2.967 0.185 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.741 -2.729 1.762 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.494 -0.141 0.813 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.533 -1.907 0.893 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.189 -0.944 2.220 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.385 -0.511 -1.374 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.869 -2.186 -1.301 0.00 0.00 H+0 CONECT 1 2 23 24 CONECT 2 21 1 3 CONECT 3 4 2 25 26 CONECT 4 5 3 27 28 CONECT 5 6 29 4 CONECT 6 5 7 8 CONECT 7 6 30 31 32 CONECT 8 6 9 33 34 CONECT 9 10 8 35 CONECT 10 11 9 18 CONECT 11 15 10 12 36 CONECT 12 11 13 14 37 CONECT 13 12 38 39 40 CONECT 14 12 41 42 43 CONECT 15 17 11 16 44 CONECT 16 15 45 CONECT 17 18 15 46 47 CONECT 18 17 20 10 19 CONECT 19 18 48 49 50 CONECT 20 21 18 51 52 CONECT 21 2 20 22 CONECT 22 21 CONECT 23 1 CONECT 24 1 CONECT 25 3 CONECT 26 3 CONECT 27 4 CONECT 28 4 CONECT 29 5 CONECT 30 7 CONECT 31 7 CONECT 32 7 CONECT 33 8 CONECT 34 8 CONECT 35 9 CONECT 36 11 CONECT 37 12 CONECT 38 13 CONECT 39 13 CONECT 40 13 CONECT 41 14 CONECT 42 14 CONECT 43 14 CONECT 44 15 CONECT 45 16 CONECT 46 17 CONECT 47 17 CONECT 48 19 CONECT 49 19 CONECT 50 19 CONECT 51 20 CONECT 52 20 MASTER 0 0 0 0 0 0 0 0 52 0 106 0 END SMILES for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one)[H]O[C@@]1([H])C([H])([H])[C@@]2(\C(=C([H])/C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])C(=C([H])[H])C(=O)C2([H])[H])C([H])([H])[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one)InChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,18-19,22H,4,6,8-9,11-12H2,1-3,5H3/b14-7-,16-10-/t18-,19-,20+/m0/s1 3D Structure for NP0040760 ( 13-hydroxy-4(16),7,10-dolabellatrien-3-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H30O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 302.4580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 302.22458 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,11H-cyclopenta[11]annulen-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,3aS)-2-hydroxy-1-isopropyl-3a,10-dimethyl-6-methylidene-1H,2H,3H,4H,7H,8H,11H-cyclopenta[11]annulen-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@@]2(\C(=C([H])/C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])C(=C([H])[H])C(=O)C2([H])[H])C([H])([H])[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,18-19,22H,4,6,8-9,11-12H2,1-3,5H3/b14-7-,16-10-/t18-,19-,20+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NKHTWDHIBRDYEV-ZXEGAZAISA-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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