NPASS drugs

Drug Information

Drug ID:	NPD8328
Drug Name:	Glycyrrhizin
Molecular Formula:	C42H62O16
Canonical SMILES:	O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C
Standard InCHI:	InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
Standard InCHIKey:	LPLVUJXQOOQHMX-QWBHMCJMSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8328

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	194
0.1-0.2	1102
0.2-0.3	3152
0.3-0.4	5562
0.4-0.5	8376
0.5-0.6	6295
0.6-0.7	3643
0.7-0.8	1819
0.8-0.85	290
0.85-0.9	265
0.9-0.95	138
0.95-1	54

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC202666
High Similarity	1.0	NPC262199
High Similarity	1.0	NPC471961
High Similarity	1.0	NPC471964
High Similarity	1.0	NPC14617
High Similarity	0.9912	NPC471965
High Similarity	0.9912	NPC247315
High Similarity	0.9912	NPC471962
High Similarity	0.9912	NPC471963
High Similarity	0.9826	NPC285091

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Drug Structure

NPD8328 OpenBabel08211713012D 66 72 0 0 1 0 0 0 0 0999 V2000 -1.8651 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 -1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 4.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 2.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 2.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 1.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8542 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -0.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4166 -0.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5416 -2.9589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5416 -3.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2708 -4.4384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1250 -3.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6875 -2.4658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6875 -4.4384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4166 -3.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1250 -2.9589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8542 0.4932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6875 -5.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -4.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 -2.9589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2708 -2.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0693 4.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5625 3.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7083 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8542 0.4932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7083 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3958 -2.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3958 -4.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -5.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -4.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6875 -1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5416 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -5.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -3.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 5.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 4.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 -3.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -2.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -2.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2499 -2.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2499 -3.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -5.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -5.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5416 -0.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3958 -5.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -4.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 5.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 6 41 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 40 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 38 1 6 0 0 0 20 31 1 0 0 0 0 20 43 2 0 0 0 0 21 37 1 0 0 0 0 21 40 1 1 0 0 0 22 37 1 0 0 0 0 22 55 1 1 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 6 0 0 0 24 28 1 0 0 0 0 24 45 1 1 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 1 0 0 0 26 30 1 0 0 0 0 26 47 1 6 0 0 0 27 34 1 0 0 0 0 27 48 1 1 0 0 0 28 32 1 6 0 0 0 28 56 1 0 0 0 0 29 33 1 6 0 0 0 29 57 1 0 0 0 0 30 35 1 0 0 0 0 30 58 1 1 0 0 0 31 40 1 1 0 0 0 31 42 1 0 0 0 0 32 49 2 0 0 0 0 32 50 1 0 0 0 0 33 51 2 0 0 0 0 33 52 1 0 0 0 0 34 56 1 0 0 0 0 34 58 1 6 0 0 0 35 55 1 1 0 0 0 35 57 1 0 0 0 0 36 39 1 0 0 0 0 36 53 2 0 0 0 0 36 54 1 0 0 0 0 38 3 1 1 0 0 0 39 4 1 6 0 0 0 40 5 1 1 0 0 0 41 42 1 1 0 0 0 42 7 1 1 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 50 64 1 0 0 0 0 52 65 1 0 0 0 0 54 66 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	14982
ChEBI
CAS Number

Drug Properties

Molecular Weight	822.40
ALogP	-1.6063
MLogP	4.32
XLogP	4.414
HDA	16
HBD	8
Rotatable Bonds	22
TPSA	267.04
RO5 Violation	2