NPASS drugs

Drug Information

Drug ID:	NPD7993
Drug Name:
Molecular Formula:	C36H28O16
Canonical SMILES:	Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc2cc(cc(=O)c(c2c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O
Standard InCHI:	InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1
Standard InCHIKey:	AATSUYYYTHJRJO-RZYARBFNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7993

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	345
0.1-0.2	1291
0.2-0.3	2728
0.3-0.4	5846
0.4-0.5	6703
0.5-0.6	3325
0.6-0.7	3860
0.7-0.8	4733
0.8-0.85	1593
0.85-0.9	424
0.9-0.95	42
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9394	NPC65333
High Similarity	0.9353	NPC112380
High Similarity	0.9277	NPC100251
High Similarity	0.925	NPC250436
High Similarity	0.925	NPC291948
High Similarity	0.925	NPC300845
High Similarity	0.925	NPC104983
High Similarity	0.925	NPC88803
High Similarity	0.9222	NPC98583
High Similarity	0.9198	NPC24164

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Drug Structure

NPD7993 OpenBabel08211712032D 63 69 0 0 1 0 0 0 0 0999 V2000 4.2459 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7037 -3.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 -2.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0690 -2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 -3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.1137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4567 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 -1.1828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0578 -2.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 -4.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 2.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -2.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 2.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -1.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6813 -3.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 -5.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 2.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 19 2 0 0 0 0 3 13 2 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 23 2 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 16 2 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 26 2 0 0 0 0 9 16 1 0 0 0 0 9 27 2 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 30 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 31 2 0 0 0 0 22 41 1 0 0 0 0 23 31 1 0 0 0 0 23 42 1 0 0 0 0 24 32 1 0 0 0 0 24 43 2 0 0 0 0 25 34 1 0 0 0 0 25 44 1 1 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 35 1 0 0 0 0 28 52 1 6 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 33 2 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 13 1 1 0 0 0 34 50 1 0 0 0 0 35 19 1 6 0 0 0 35 51 1 0 0 0 0 36 49 2 0 0 0 0 36 52 1 0 0 0 0 37 53 1 0 0 0 0 38 54 1 0 0 0 0 39 55 1 0 0 0 0 40 56 1 0 0 0 0 41 57 1 0 0 0 0 42 58 1 0 0 0 0 44 59 1 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 47 62 1 0 0 0 0 48 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002104
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	22833650
ChEBI
CAS Number

Drug Properties

Molecular Weight	716.14
ALogP	-5.1961
MLogP	3.66
XLogP	-0.088
HDA	5
HBD	11
Rotatable Bonds	16
TPSA	284.36
RO5 Violation	1