Showing NP-Card for Garcimangosone C (NP0025792)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:49:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025792 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Garcimangosone C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Garcimangosone C is found in Garcinia mangostana. It was first documented in 2001 (Huang, Y.-L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025792 (Garcimangosone C)Mrv1652306192119493D 54 57 0 0 0 0 999 V2000 -0.3114 -2.6359 6.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -2.4832 5.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -3.0270 6.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -1.8876 4.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.6378 3.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4890 -2.2229 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -3.5954 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -4.5007 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -4.1231 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2884 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -3.8874 -1.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -3.1168 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -3.7915 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -5.1346 -4.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -3.1166 -5.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.7464 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -1.0421 -3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -1.7422 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -1.0854 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.1265 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.9303 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -1.3981 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.0575 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 0.4280 -3.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8318 0.8918 -4.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2094 0.5522 -4.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 0.2545 -6.2195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2542 0.6191 -7.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.7044 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.1833 -6.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.2310 6.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -2.1101 7.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -3.6945 6.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -4.1039 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -2.8751 5.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -2.5412 7.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -1.5094 4.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -0.5553 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -2.0377 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -4.1144 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -5.1896 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -5.4519 -3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -3.6538 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 0.3891 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.6271 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 0.9973 -3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 1.9854 -4.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.4123 -4.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 0.2227 -7.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 1.7033 -7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 0.1738 -8.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 0.2378 -7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 0.4047 -5.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 1.7917 -6.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 0 0 0 5 6 1 0 0 0 0 21 19 1 0 0 0 0 19 20 2 0 0 0 0 19 18 1 0 0 0 0 22 23 1 0 0 0 0 16 17 1 0 0 0 0 18 17 2 0 0 0 0 16 15 2 0 0 0 0 21 10 2 0 0 0 0 10 9 1 0 0 0 0 9 7 2 0 0 0 0 16 30 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 18 12 1 0 0 0 0 27 28 1 6 0 0 0 6 22 2 0 0 0 0 27 29 1 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 15 13 1 0 0 0 0 4 2 2 3 0 0 0 12 11 1 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 11 10 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 25 26 1 0 0 0 0 15 43 1 0 0 0 0 9 41 1 0 0 0 0 8 40 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 6 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 4 37 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 14 42 1 0 0 0 0 26 48 1 0 0 0 0 M END 3D MOL for NP0025792 (Garcimangosone C)RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -0.3114 -2.6359 6.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -2.4832 5.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -3.0270 6.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -1.8876 4.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.6378 3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -2.2229 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -3.5954 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -4.5007 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -4.1231 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2884 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -3.8874 -1.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -3.1168 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -3.7915 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -5.1346 -4.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -3.1166 -5.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.7464 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -1.0421 -3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -1.7422 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -1.0854 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.1265 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.9303 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -1.3981 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.0575 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 0.4280 -3.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 0.8918 -4.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2094 0.5522 -4.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 0.2545 -6.2195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2542 0.6191 -7.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.7044 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.1833 -6.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.2310 6.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -2.1101 7.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -3.6945 6.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -4.1039 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -2.8751 5.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -2.5412 7.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -1.5094 4.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -0.5553 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -2.0377 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -4.1144 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -5.1896 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -5.4519 -3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -3.6538 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 0.3891 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.6271 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 0.9973 -3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 1.9854 -4.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.4123 -4.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 0.2227 -7.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 1.7033 -7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 0.1738 -8.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 0.2378 -7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 0.4047 -5.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 1.7917 -6.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 5 6 1 0 21 19 1 0 19 20 2 0 19 18 1 0 22 23 1 0 16 17 1 0 18 17 2 0 16 15 2 0 21 10 2 0 10 9 1 0 9 7 2 0 16 30 1 0 17 24 1 0 24 25 1 0 25 27 1 0 27 30 1 0 18 12 1 0 27 28 1 6 6 22 2 0 27 29 1 0 22 21 1 0 5 4 1 0 15 13 1 0 4 2 2 3 12 11 1 0 2 1 1 0 6 7 1 0 2 3 1 0 11 10 1 0 13 14 1 0 7 8 1 0 25 26 1 0 15 43 1 0 9 41 1 0 8 40 1 0 5 38 1 0 5 39 1 0 23 44 1 0 24 45 1 0 24 46 1 0 25 47 1 6 28 49 1 0 28 50 1 0 28 51 1 0 29 52 1 0 29 53 1 0 29 54 1 0 4 37 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 14 42 1 0 26 48 1 0 M END 3D SDF for NP0025792 (Garcimangosone C)Mrv1652306192119493D 54 57 0 0 0 0 999 V2000 -0.3114 -2.6359 6.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -2.4832 5.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -3.0270 6.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -1.8876 4.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.6378 3.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4890 -2.2229 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -3.5954 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -4.5007 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -4.1231 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2884 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -3.8874 -1.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -3.1168 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -3.7915 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -5.1346 -4.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -3.1166 -5.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.7464 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -1.0421 -3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -1.7422 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -1.0854 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.1265 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.9303 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -1.3981 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.0575 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 0.4280 -3.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8318 0.8918 -4.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2094 0.5522 -4.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 0.2545 -6.2195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2542 0.6191 -7.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.7044 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.1833 -6.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.2310 6.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -2.1101 7.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -3.6945 6.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -4.1039 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -2.8751 5.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -2.5412 7.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -1.5094 4.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -0.5553 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -2.0377 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -4.1144 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -5.1896 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -5.4519 -3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -3.6538 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 0.3891 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.6271 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 0.9973 -3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 1.9854 -4.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.4123 -4.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 0.2227 -7.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 1.7033 -7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 0.1738 -8.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 0.2378 -7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 0.4047 -5.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 1.7917 -6.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 0 0 0 5 6 1 0 0 0 0 21 19 1 0 0 0 0 19 20 2 0 0 0 0 19 18 1 0 0 0 0 22 23 1 0 0 0 0 16 17 1 0 0 0 0 18 17 2 0 0 0 0 16 15 2 0 0 0 0 21 10 2 0 0 0 0 10 9 1 0 0 0 0 9 7 2 0 0 0 0 16 30 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 18 12 1 0 0 0 0 27 28 1 6 0 0 0 6 22 2 0 0 0 0 27 29 1 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 15 13 1 0 0 0 0 4 2 2 3 0 0 0 12 11 1 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 11 10 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 25 26 1 0 0 0 0 15 43 1 0 0 0 0 9 41 1 0 0 0 0 8 40 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 6 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 4 37 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 14 42 1 0 0 0 0 26 48 1 0 0 0 0 M END > <DATABASE_ID> NP0025792 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C(C(=O)C3=C4C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])=C([H])C(O[H])=C3O2)C(O[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m0/s1 > <INCHI_KEY> VPNBQMUAQMFCCW-KRWDZBQOSA-N > <FORMULA> C23H24O7 > <MOLECULAR_WEIGHT> 412.438 > <EXACT_MASS> 412.152203113 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 44.29861043004929 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3S)-3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one > <ALOGPS_LOGP> 3.48 > <JCHEM_LOGP> 4.3765452463333325 > <ALOGPS_LOGS> -4.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.162190779326194 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.285273924356144 > <JCHEM_PKA_STRONGEST_BASIC> -3.3390264587720626 > <JCHEM_POLAR_SURFACE_AREA> 116.45 > <JCHEM_REFRACTIVITY> 111.79409999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.06e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,10-dioxatetraphen-5-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025792 (Garcimangosone C)RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -0.3114 -2.6359 6.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -2.4832 5.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -3.0270 6.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -1.8876 4.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.6378 3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -2.2229 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -3.5954 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -4.5007 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -4.1231 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2884 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -3.8874 -1.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -3.1168 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -3.7915 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -5.1346 -4.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -3.1166 -5.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.7464 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -1.0421 -3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -1.7422 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -1.0854 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.1265 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.9303 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -1.3981 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.0575 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 0.4280 -3.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 0.8918 -4.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2094 0.5522 -4.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 0.2545 -6.2195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2542 0.6191 -7.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.7044 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.1833 -6.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.2310 6.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -2.1101 7.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -3.6945 6.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -4.1039 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -2.8751 5.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -2.5412 7.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -1.5094 4.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -0.5553 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -2.0377 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -4.1144 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -5.1896 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -5.4519 -3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -3.6538 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 0.3891 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.6271 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 0.9973 -3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 1.9854 -4.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.4123 -4.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 0.2227 -7.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 1.7033 -7.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 0.1738 -8.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 0.2378 -7.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 0.4047 -5.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 1.7917 -6.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 5 6 1 0 21 19 1 0 19 20 2 0 19 18 1 0 22 23 1 0 16 17 1 0 18 17 2 0 16 15 2 0 21 10 2 0 10 9 1 0 9 7 2 0 16 30 1 0 17 24 1 0 24 25 1 0 25 27 1 0 27 30 1 0 18 12 1 0 27 28 1 6 6 22 2 0 27 29 1 0 22 21 1 0 5 4 1 0 15 13 1 0 4 2 2 3 12 11 1 0 2 1 1 0 6 7 1 0 2 3 1 0 11 10 1 0 13 14 1 0 7 8 1 0 25 26 1 0 15 43 1 0 9 41 1 0 8 40 1 0 5 38 1 0 5 39 1 0 23 44 1 0 24 45 1 0 24 46 1 0 25 47 1 6 28 49 1 0 28 50 1 0 28 51 1 0 29 52 1 0 29 53 1 0 29 54 1 0 4 37 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 14 42 1 0 26 48 1 0 M END PDB for NP0025792 (Garcimangosone C)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.311 -2.636 6.493 0.00 0.00 C+0 HETATM 2 C UNK 0 0.895 -2.483 5.601 0.00 0.00 C+0 HETATM 3 C UNK 0 2.166 -3.027 6.193 0.00 0.00 C+0 HETATM 4 C UNK 0 0.779 -1.888 4.397 0.00 0.00 C+0 HETATM 5 C UNK 0 1.848 -1.638 3.365 0.00 0.00 C+0 HETATM 6 C UNK 0 1.489 -2.223 2.014 0.00 0.00 C+0 HETATM 7 C UNK 0 1.611 -3.595 1.748 0.00 0.00 C+0 HETATM 8 O UNK 0 2.013 -4.501 2.689 0.00 0.00 O+0 HETATM 9 C UNK 0 1.324 -4.123 0.489 0.00 0.00 C+0 HETATM 10 C UNK 0 0.877 -3.288 -0.533 0.00 0.00 C+0 HETATM 11 O UNK 0 0.620 -3.887 -1.737 0.00 0.00 O+0 HETATM 12 C UNK 0 0.123 -3.117 -2.760 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.145 -3.792 -3.951 0.00 0.00 C+0 HETATM 14 O UNK 0 0.079 -5.135 -4.074 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.641 -3.117 -5.055 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.885 -1.746 -4.974 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.667 -1.042 -3.779 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.121 -1.742 -2.674 0.00 0.00 C+0 HETATM 19 C UNK 0 0.237 -1.085 -1.396 0.00 0.00 C+0 HETATM 20 O UNK 0 0.167 0.127 -1.222 0.00 0.00 O+0 HETATM 21 C UNK 0 0.719 -1.930 -0.292 0.00 0.00 C+0 HETATM 22 C UNK 0 1.026 -1.398 0.973 0.00 0.00 C+0 HETATM 23 O UNK 0 0.883 -0.058 1.236 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.007 0.428 -3.712 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.832 0.892 -4.912 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.209 0.552 -4.680 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.323 0.255 -6.220 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.254 0.619 -7.387 0.00 0.00 C+0 HETATM 29 C UNK 0 0.102 0.704 -6.584 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.364 -1.183 -6.127 0.00 0.00 O+0 HETATM 31 H UNK 0 -1.221 -2.231 6.038 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.152 -2.110 7.440 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.491 -3.695 6.708 0.00 0.00 H+0 HETATM 34 H UNK 0 2.068 -4.104 6.366 0.00 0.00 H+0 HETATM 35 H UNK 0 3.042 -2.875 5.561 0.00 0.00 H+0 HETATM 36 H UNK 0 2.371 -2.541 7.153 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.202 -1.509 4.102 0.00 0.00 H+0 HETATM 38 H UNK 0 2.005 -0.555 3.293 0.00 0.00 H+0 HETATM 39 H UNK 0 2.823 -2.038 3.660 0.00 0.00 H+0 HETATM 40 H UNK 0 1.878 -4.114 3.571 0.00 0.00 H+0 HETATM 41 H UNK 0 1.443 -5.190 0.316 0.00 0.00 H+0 HETATM 42 H UNK 0 0.427 -5.452 -3.221 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.832 -3.654 -5.980 0.00 0.00 H+0 HETATM 44 H UNK 0 0.582 0.389 0.411 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.588 0.627 -2.805 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.071 0.997 -3.672 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.796 1.985 -4.974 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.289 -0.412 -4.803 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.264 0.223 -7.234 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.321 1.703 -7.525 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.897 0.174 -8.323 0.00 0.00 H+0 HETATM 52 H UNK 0 0.426 0.238 -7.522 0.00 0.00 H+0 HETATM 53 H UNK 0 0.839 0.405 -5.832 0.00 0.00 H+0 HETATM 54 H UNK 0 0.157 1.792 -6.702 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 4 1 3 CONECT 3 2 34 35 36 CONECT 4 5 2 37 CONECT 5 6 4 38 39 CONECT 6 5 22 7 CONECT 7 9 6 8 CONECT 8 7 40 CONECT 9 10 7 41 CONECT 10 21 9 11 CONECT 11 12 10 CONECT 12 13 18 11 CONECT 13 12 15 14 CONECT 14 13 42 CONECT 15 16 13 43 CONECT 16 17 15 30 CONECT 17 16 18 24 CONECT 18 19 17 12 CONECT 19 21 20 18 CONECT 20 19 CONECT 21 19 10 22 CONECT 22 23 6 21 CONECT 23 22 44 CONECT 24 17 25 45 46 CONECT 25 24 27 26 47 CONECT 26 25 48 CONECT 27 25 30 28 29 CONECT 28 27 49 50 51 CONECT 29 27 52 53 54 CONECT 30 16 27 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 8 CONECT 41 9 CONECT 42 14 CONECT 43 15 CONECT 44 23 CONECT 45 24 CONECT 46 24 CONECT 47 25 CONECT 48 26 CONECT 49 28 CONECT 50 28 CONECT 51 28 CONECT 52 29 CONECT 53 29 CONECT 54 29 MASTER 0 0 0 0 0 0 0 0 54 0 114 0 END SMILES for NP0025792 (Garcimangosone C)[H]OC1=C([H])C2=C(C(=O)C3=C4C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])=C([H])C(O[H])=C3O2)C(O[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0025792 (Garcimangosone C)InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m0/s1 3D Structure for NP0025792 (Garcimangosone C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H24O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 412.4380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 412.15220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,10-dioxatetraphen-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C(C(=O)C3=C4C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])=C([H])C(O[H])=C3O2)C(O[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VPNBQMUAQMFCCW-KRWDZBQOSA-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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