Showing NP-Card for Dihydrotubingensin A (NP0003704)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:52:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dihydrotubingensin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dihydrotubingensin A is found in Aspergillus tubingensis. Based on a literature review very few articles have been published on (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-en-1-yl)-10-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]Henicosa-1(13),3(11),4,6,8-pentaen-20-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003704 (Dihydrotubingensin A)
Mrv1652306242117493D
67 71 0 0 0 0 999 V2000
-0.9552 -2.2355 4.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -1.3585 3.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -0.7106 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 -0.9213 2.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -0.9585 1.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0467 0.4359 0.9592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6140 0.9488 -0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7090 0.3501 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 0.6567 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 1.6922 0.9136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8184 2.6947 0.7978 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3649 2.4629 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5351 3.0760 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.1988 -1.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1639 4.6508 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 3.1648 -2.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3089 1.9535 -1.9795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4826 0.8196 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2562 -0.3830 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -0.0256 -0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8290 -1.4003 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 -2.5481 -0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -3.5684 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -4.9258 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 -5.7980 -2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 -5.2845 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 -3.9538 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -3.1139 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -1.7352 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 -0.6242 -1.8763 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2206 -1.6582 5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -2.9859 4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -2.8076 5.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.5582 5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 0.0692 4.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 -0.3821 5.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 -0.1924 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -1.5247 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -1.5698 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 0.9776 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 0.8475 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 1.2185 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 2.1911 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 2.8849 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 3.6867 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 4.1742 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 2.6478 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 3.0313 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 2.7689 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 5.3031 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 5.0779 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 4.8779 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 3.2631 -3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 4.0836 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.6362 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 2.0993 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 0.6328 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 -0.4399 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 0.0116 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 0.4954 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -2.5951 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -5.2690 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -6.8237 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -5.9731 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -3.5688 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -1.0905 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -0.0996 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
9 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
12 7 1 0 0 0 0
29 21 2 0 0 0 0
18 7 1 0 0 0 0
28 23 1 0 0 0 0
30 8 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
4 37 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 6 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 6 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
22 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
M END
3D MOL for NP0003704 (Dihydrotubingensin A)
RDKit 3D
67 71 0 0 0 0 0 0 0 0999 V2000
-0.9552 -2.2355 4.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -1.3585 3.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -0.7106 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 -0.9213 2.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -0.9585 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 0.4359 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 0.9488 -0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7090 0.3501 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 0.6567 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 1.6922 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 2.6947 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 2.4629 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5351 3.0760 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.1988 -1.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1639 4.6508 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 3.1648 -2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 1.9535 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 0.8196 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2562 -0.3830 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -0.0256 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 -1.4003 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 -2.5481 -0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -3.5684 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -4.9258 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 -5.7980 -2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 -5.2845 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 -3.9538 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -3.1139 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -1.7352 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 -0.6242 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 -1.6582 5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -2.9859 4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -2.8076 5.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.5582 5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 0.0692 4.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 -0.3821 5.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 -0.1924 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -1.5247 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -1.5698 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 0.9776 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 0.8475 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 1.2185 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 2.1911 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 2.8849 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 3.6867 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 4.1742 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 2.6478 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 3.0313 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 2.7689 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 5.3031 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 5.0779 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 4.8779 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 3.2631 -3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 4.0836 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.6362 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 2.0993 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 0.6328 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 -0.4399 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 0.0116 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 0.4954 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -2.5951 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -5.2690 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -6.8237 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -5.9731 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -3.5688 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -1.0905 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -0.0996 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
7 6 1 1
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
9 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
12 7 1 0
29 21 2 0
18 7 1 0
28 23 1 0
30 8 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
4 37 1 0
5 38 1 0
5 39 1 0
6 40 1 0
6 41 1 0
10 42 1 0
10 43 1 0
11 44 1 0
11 45 1 0
13 46 1 0
13 47 1 0
13 48 1 0
14 49 1 6
15 50 1 0
15 51 1 0
15 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
18 57 1 6
19 58 1 0
20 59 1 0
20 60 1 0
22 61 1 0
24 62 1 0
25 63 1 0
26 64 1 0
27 65 1 0
30 66 1 0
30 67 1 0
M END
3D SDF for NP0003704 (Dihydrotubingensin A)
Mrv1652306242117493D
67 71 0 0 0 0 999 V2000
-0.9552 -2.2355 4.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -1.3585 3.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -0.7106 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 -0.9213 2.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -0.9585 1.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0467 0.4359 0.9592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6140 0.9488 -0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7090 0.3501 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 0.6567 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 1.6922 0.9136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8184 2.6947 0.7978 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3649 2.4629 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5351 3.0760 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.1988 -1.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1639 4.6508 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 3.1648 -2.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3089 1.9535 -1.9795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4826 0.8196 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2562 -0.3830 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -0.0256 -0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8290 -1.4003 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 -2.5481 -0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -3.5684 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -4.9258 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 -5.7980 -2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 -5.2845 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 -3.9538 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -3.1139 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -1.7352 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 -0.6242 -1.8763 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2206 -1.6582 5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -2.9859 4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -2.8076 5.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.5582 5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 0.0692 4.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 -0.3821 5.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 -0.1924 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -1.5247 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -1.5698 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 0.9776 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 0.8475 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 1.2185 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 2.1911 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 2.8849 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 3.6867 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 4.1742 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 2.6478 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 3.0313 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 2.7689 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 5.3031 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 5.0779 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 4.8779 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 3.2631 -3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 4.0836 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.6362 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 2.0993 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 0.6328 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 -0.4399 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 0.0116 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 0.4954 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -2.5951 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -5.2690 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -6.8237 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -5.9731 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -3.5688 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -1.0905 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -0.0996 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
9 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
12 7 1 0 0 0 0
29 21 2 0 0 0 0
18 7 1 0 0 0 0
28 23 1 0 0 0 0
30 8 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
4 37 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 6 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 6 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
22 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003704
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C3=C(C([H])([H])C4=C(N([H])C5=C([H])C([H])=C([H])C([H])=C45)C3([H])[H])[C@]12C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO/c1-18(2)8-7-14-28-23-17-22-21-9-5-6-10-24(21)29-25(22)16-20(23)13-15-27(28,4)19(3)11-12-26(28)30/h5-6,8-10,19,26,29-30H,7,11-17H2,1-4H3/t19-,26+,27+,28-/m1/s1
> <INCHI_KEY>
VNRBHDIODBBYFF-AIERRPMVSA-N
> <FORMULA>
C28H37NO
> <MOLECULAR_WEIGHT>
403.61
> <EXACT_MASS>
403.287514815
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
49.47404687728008
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4R,4aS,13bR)-4,4a-dimethyl-13b-(4-methylpent-3-en-1-yl)-1H,2H,3H,4H,4aH,5H,6H,7H,8H,13H,13bH-naphtho[2,1-b]carbazol-1-ol
> <ALOGPS_LOGP>
6.21
> <JCHEM_LOGP>
6.154034157000001
> <ALOGPS_LOGS>
-6.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.63664832723488
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578033405086291
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9640410257364875
> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996
> <JCHEM_REFRACTIVITY>
127.05250000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.09e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aS,13bR)-4,4a-dimethyl-13b-(4-methylpent-3-en-1-yl)-1H,2H,3H,4H,5H,6H,7H,8H,13H-naphtho[2,1-b]carbazol-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0003704 (Dihydrotubingensin A)
RDKit 3D
67 71 0 0 0 0 0 0 0 0999 V2000
-0.9552 -2.2355 4.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -1.3585 3.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -0.7106 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 -0.9213 2.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -0.9585 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 0.4359 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 0.9488 -0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7090 0.3501 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 0.6567 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 1.6922 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 2.6947 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 2.4629 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5351 3.0760 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 3.1988 -1.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1639 4.6508 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 3.1648 -2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 1.9535 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 0.8196 -1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2562 -0.3830 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -0.0256 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 -1.4003 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 -2.5481 -0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -3.5684 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -4.9258 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 -5.7980 -2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 -5.2845 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 -3.9538 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -3.1139 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -1.7352 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 -0.6242 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 -1.6582 5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -2.9859 4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -2.8076 5.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.5582 5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 0.0692 4.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 -0.3821 5.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 -0.1924 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -1.5247 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -1.5698 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 0.9776 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 0.8475 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 1.2185 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 2.1911 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 2.8849 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 3.6867 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 4.1742 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 2.6478 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 3.0313 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 2.7689 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 5.3031 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 5.0779 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 4.8779 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 3.2631 -3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 4.0836 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.6362 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 2.0993 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 0.6328 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 -0.4399 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 0.0116 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 0.4954 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -2.5951 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -5.2690 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -6.8237 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -5.9731 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -3.5688 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -1.0905 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -0.0996 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
7 6 1 1
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
9 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
12 7 1 0
29 21 2 0
18 7 1 0
28 23 1 0
30 8 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
4 37 1 0
5 38 1 0
5 39 1 0
6 40 1 0
6 41 1 0
10 42 1 0
10 43 1 0
11 44 1 0
11 45 1 0
13 46 1 0
13 47 1 0
13 48 1 0
14 49 1 6
15 50 1 0
15 51 1 0
15 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
18 57 1 6
19 58 1 0
20 59 1 0
20 60 1 0
22 61 1 0
24 62 1 0
25 63 1 0
26 64 1 0
27 65 1 0
30 66 1 0
30 67 1 0
M END
PDB for NP0003704 (Dihydrotubingensin A)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -0.955 -2.236 4.735 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.742 -1.359 3.801 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.839 -0.711 4.908 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.911 -0.921 2.760 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.301 -0.959 1.352 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.047 0.436 0.959 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.614 0.949 -0.323 0.00 0.00 C+0 HETATM 8 C UNK 0 0.709 0.350 -0.716 0.00 0.00 C+0 HETATM 9 C UNK 0 1.831 0.657 -0.145 0.00 0.00 C+0 HETATM 10 C UNK 0 1.861 1.692 0.914 0.00 0.00 C+0 HETATM 11 C UNK 0 0.818 2.695 0.798 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.365 2.463 -0.082 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.535 3.076 0.662 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.198 3.199 -1.367 0.00 0.00 C+0 HETATM 15 C UNK 0 0.164 4.651 -1.185 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.480 3.165 -2.193 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.309 1.954 -1.980 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.483 0.820 -1.505 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.256 -0.383 -1.467 0.00 0.00 O+0 HETATM 20 C UNK 0 3.108 -0.026 -0.533 0.00 0.00 C+0 HETATM 21 C UNK 0 2.829 -1.400 -0.937 0.00 0.00 C+0 HETATM 22 N UNK 0 3.557 -2.548 -0.794 0.00 0.00 N+0 HETATM 23 C UNK 0 2.877 -3.568 -1.331 0.00 0.00 C+0 HETATM 24 C UNK 0 3.161 -4.926 -1.452 0.00 0.00 C+0 HETATM 25 C UNK 0 2.268 -5.798 -2.074 0.00 0.00 C+0 HETATM 26 C UNK 0 1.083 -5.285 -2.569 0.00 0.00 C+0 HETATM 27 C UNK 0 0.774 -3.954 -2.466 0.00 0.00 C+0 HETATM 28 C UNK 0 1.674 -3.114 -1.847 0.00 0.00 C+0 HETATM 29 C UNK 0 1.660 -1.735 -1.591 0.00 0.00 C+0 HETATM 30 C UNK 0 0.724 -0.624 -1.876 0.00 0.00 C+0 HETATM 31 H UNK 0 -0.221 -1.658 5.299 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.434 -2.986 4.067 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.580 -2.808 5.445 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.461 -1.558 5.133 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.338 0.069 4.374 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.226 -0.382 5.718 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.844 -0.192 2.604 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.006 -1.525 0.764 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.387 -1.570 1.486 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.012 0.978 1.277 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.380 0.848 1.809 0.00 0.00 H+0 HETATM 42 H UNK 0 1.984 1.218 1.928 0.00 0.00 H+0 HETATM 43 H UNK 0 2.885 2.191 0.772 0.00 0.00 H+0 HETATM 44 H UNK 0 0.478 2.885 1.882 0.00 0.00 H+0 HETATM 45 H UNK 0 1.286 3.687 0.565 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.656 4.174 0.469 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.510 2.648 0.470 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.346 3.031 1.790 0.00 0.00 H+0 HETATM 49 H UNK 0 0.660 2.769 -1.970 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.416 5.303 -1.907 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.015 5.078 -0.207 0.00 0.00 H+0 HETATM 52 H UNK 0 1.244 4.878 -1.431 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.097 3.263 -3.255 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.030 4.084 -2.005 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.610 1.636 -3.057 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.307 2.099 -1.541 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.828 0.633 -2.398 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.696 -0.440 -2.344 0.00 0.00 H+0 HETATM 59 H UNK 0 3.833 0.012 0.329 0.00 0.00 H+0 HETATM 60 H UNK 0 3.636 0.495 -1.346 0.00 0.00 H+0 HETATM 61 H UNK 0 4.490 -2.595 -0.331 0.00 0.00 H+0 HETATM 62 H UNK 0 4.101 -5.269 -1.046 0.00 0.00 H+0 HETATM 63 H UNK 0 2.535 -6.824 -2.140 0.00 0.00 H+0 HETATM 64 H UNK 0 0.379 -5.973 -3.062 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.139 -3.569 -2.852 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.231 -1.091 -2.088 0.00 0.00 H+0 HETATM 67 H UNK 0 1.200 -0.100 -2.758 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 4 CONECT 3 2 34 35 36 CONECT 4 2 5 37 CONECT 5 4 6 38 39 CONECT 6 5 7 40 41 CONECT 7 6 8 12 18 CONECT 8 7 9 30 CONECT 9 8 10 20 CONECT 10 9 11 42 43 CONECT 11 10 12 44 45 CONECT 12 11 13 14 7 CONECT 13 12 46 47 48 CONECT 14 12 15 16 49 CONECT 15 14 50 51 52 CONECT 16 14 17 53 54 CONECT 17 16 18 55 56 CONECT 18 17 19 7 57 CONECT 19 18 58 CONECT 20 9 21 59 60 CONECT 21 20 22 29 CONECT 22 21 23 61 CONECT 23 22 24 28 CONECT 24 23 25 62 CONECT 25 24 26 63 CONECT 26 25 27 64 CONECT 27 26 28 65 CONECT 28 27 29 23 CONECT 29 28 30 21 CONECT 30 29 8 66 67 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 6 CONECT 41 6 CONECT 42 10 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 19 CONECT 59 20 CONECT 60 20 CONECT 61 22 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 27 CONECT 66 30 CONECT 67 30 MASTER 0 0 0 0 0 0 0 0 67 0 142 0 END SMILES for NP0003704 (Dihydrotubingensin A)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C3=C(C([H])([H])C4=C(N([H])C5=C([H])C([H])=C([H])C([H])=C45)C3([H])[H])[C@]12C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003704 (Dihydrotubingensin A)InChI=1S/C28H37NO/c1-18(2)8-7-14-28-23-17-22-21-9-5-6-10-24(21)29-25(22)16-20(23)13-15-27(28,4)19(3)11-12-26(28)30/h5-6,8-10,19,26,29-30H,7,11-17H2,1-4H3/t19-,26+,27+,28-/m1/s1 3D Structure for NP0003704 (Dihydrotubingensin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H37NO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 403.6100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 403.28751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4R,4aS,13bR)-4,4a-dimethyl-13b-(4-methylpent-3-en-1-yl)-1H,2H,3H,4H,4aH,5H,6H,7H,8H,13H,13bH-naphtho[2,1-b]carbazol-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4R,4aS,13bR)-4,4a-dimethyl-13b-(4-methylpent-3-en-1-yl)-1H,2H,3H,4H,5H,6H,7H,8H,13H-naphtho[2,1-b]carbazol-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1CC[C@H](O)[C@@]2(CCC=C(C)C)C3=C(CC[C@@]12C)CC1=C(C3)C2=CC=CC=C2N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H37NO/c1-18(2)8-7-14-28-23-17-22-21-9-5-6-10-24(21)29-25(22)16-20(23)13-15-27(28,4)19(3)11-12-26(28)30/h5-6,8-10,19,26,29-30H,7,11-17H2,1-4H3/t19-,26+,27+,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VNRBHDIODBBYFF-AIERRPMVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9212047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11036873 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
