NPASS drugs

Drug Information

Drug ID:	NPD4224
Drug Name:	isosteviol
Molecular Formula:	C20H30O3
Canonical SMILES:	OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C
Standard InCHI:	InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
Standard InCHIKey:	KFVUFODCZDRVSS-XGBBNYNSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4224

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	138
0.1-0.2	1800
0.2-0.3	9535
0.3-0.4	8612
0.4-0.5	4624
0.5-0.6	3928
0.6-0.7	1834
0.7-0.8	321
0.8-0.85	62
0.85-0.9	26
0.9-0.95	10
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9385	NPC108131
High Similarity	0.9365	NPC477931
High Similarity	0.9365	NPC42060
High Similarity	0.9365	NPC268736
High Similarity	0.9242	NPC472309
High Similarity	0.9231	NPC196197
High Similarity	0.9231	NPC474962
High Similarity	0.9219	NPC130459
High Similarity	0.9219	NPC478180
High Similarity	0.9219	NPC474221
High Similarity	0.8939	NPC252032
High Similarity	0.8939	NPC476734
High Similarity	0.8939	NPC64466
High Similarity	0.8939	NPC319671
High Similarity	0.8939	NPC469941
High Similarity	0.8841	NPC472311
High Similarity	0.8806	NPC477929
High Similarity	0.8806	NPC477850
High Similarity	0.8788	NPC281203
High Similarity	0.8788	NPC100917
High Similarity	0.8788	NPC469724
High Similarity	0.8788	NPC473225
High Similarity	0.8788	NPC31187
High Similarity	0.8788	NPC470956
High Similarity	0.8696	NPC167702
High Similarity	0.8696	NPC280026
High Similarity	0.8676	NPC469940
High Similarity	0.8615	NPC469791
High Similarity	0.8592	NPC471035
High Similarity	0.8592	NPC212661
High Similarity	0.8592	NPC477918
High Similarity	0.8571	NPC212733
High Similarity	0.8551	NPC244708
High Similarity	0.8551	NPC161187
High Similarity	0.8551	NPC330659
High Similarity	0.8529	NPC476731
Intermediate Similarity	0.8472	NPC185465
Intermediate Similarity	0.8451	NPC4209
Intermediate Similarity	0.8429	NPC477930
Intermediate Similarity	0.8406	NPC197701
Intermediate Similarity	0.8406	NPC320549
Intermediate Similarity	0.8406	NPC58057
Intermediate Similarity	0.8406	NPC473267
Intermediate Similarity	0.8406	NPC156277
Intermediate Similarity	0.8406	NPC151018
Intermediate Similarity	0.8382	NPC6120
Intermediate Similarity	0.8382	NPC327728
Intermediate Similarity	0.8382	NPC321732
Intermediate Similarity	0.8382	NPC324607
Intermediate Similarity	0.8382	NPC131892
Intermediate Similarity	0.8382	NPC213178
Intermediate Similarity	0.8356	NPC192744
Intermediate Similarity	0.8356	NPC320144
Intermediate Similarity	0.8356	NPC472310
Intermediate Similarity	0.8333	NPC298168
Intermediate Similarity	0.8333	NPC19311
Intermediate Similarity	0.8333	NPC474404
Intermediate Similarity	0.8333	NPC180199
Intermediate Similarity	0.8333	NPC143133
Intermediate Similarity	0.8333	NPC230047
Intermediate Similarity	0.8333	NPC207010
Intermediate Similarity	0.8333	NPC477919
Intermediate Similarity	0.8333	NPC317913
Intermediate Similarity	0.8333	NPC66105
Intermediate Similarity	0.831	NPC477934
Intermediate Similarity	0.8286	NPC232112
Intermediate Similarity	0.8286	NPC310766
Intermediate Similarity	0.8243	NPC472853
Intermediate Similarity	0.8219	NPC329117
Intermediate Similarity	0.8219	NPC324700
Intermediate Similarity	0.8219	NPC171426
Intermediate Similarity	0.8219	NPC476732
Intermediate Similarity	0.8219	NPC34046
Intermediate Similarity	0.8219	NPC80089
Intermediate Similarity	0.8219	NPC199965
Intermediate Similarity	0.8219	NPC224802
Intermediate Similarity	0.8194	NPC477933
Intermediate Similarity	0.8194	NPC477932
Intermediate Similarity	0.8194	NPC246445
Intermediate Similarity	0.8169	NPC254340
Intermediate Similarity	0.8169	NPC472854
Intermediate Similarity	0.8143	NPC89310
Intermediate Similarity	0.8108	NPC80891
Intermediate Similarity	0.8108	NPC201276
Intermediate Similarity	0.8088	NPC41542
Intermediate Similarity	0.8082	NPC68828
Intermediate Similarity	0.8056	NPC125767
Intermediate Similarity	0.8056	NPC97534
Intermediate Similarity	0.8056	NPC273366
Intermediate Similarity	0.8056	NPC179858
Intermediate Similarity	0.8056	NPC21220
Intermediate Similarity	0.8056	NPC195155
Intermediate Similarity	0.8056	NPC174964
Intermediate Similarity	0.8026	NPC289486
Intermediate Similarity	0.8026	NPC61107
Intermediate Similarity	0.8026	NPC30583
Intermediate Similarity	0.8	NPC261616
Intermediate Similarity	0.8	NPC477851
Intermediate Similarity	0.7971	NPC2568
Intermediate Similarity	0.7971	NPC103647
Intermediate Similarity	0.7971	NPC180777
Intermediate Similarity	0.7971	NPC260319
Intermediate Similarity	0.7971	NPC474954
Intermediate Similarity	0.7945	NPC471046
Intermediate Similarity	0.7945	NPC475742
Intermediate Similarity	0.7945	NPC472486
Intermediate Similarity	0.7945	NPC472487
Intermediate Similarity	0.7945	NPC5767
Intermediate Similarity	0.7945	NPC20466
Intermediate Similarity	0.7937	NPC151464
Intermediate Similarity	0.7937	NPC143597
Intermediate Similarity	0.7922	NPC472740
Intermediate Similarity	0.7917	NPC133922
Intermediate Similarity	0.791	NPC128608
Intermediate Similarity	0.7903	NPC288296
Intermediate Similarity	0.7903	NPC53245
Intermediate Similarity	0.7895	NPC12933
Intermediate Similarity	0.7895	NPC147066
Intermediate Similarity	0.7895	NPC58631
Intermediate Similarity	0.7887	NPC478227
Intermediate Similarity	0.7838	NPC475031
Intermediate Similarity	0.7838	NPC264602
Intermediate Similarity	0.7838	NPC112463
Intermediate Similarity	0.7838	NPC106078
Intermediate Similarity	0.7838	NPC221420
Intermediate Similarity	0.7838	NPC23884
Intermediate Similarity	0.7821	NPC319909
Intermediate Similarity	0.7821	NPC471044
Intermediate Similarity	0.7821	NPC473336
Intermediate Similarity	0.7808	NPC24014
Intermediate Similarity	0.7808	NPC201027
Intermediate Similarity	0.7808	NPC159789
Intermediate Similarity	0.7808	NPC27349
Intermediate Similarity	0.7792	NPC121121
Intermediate Similarity	0.7792	NPC170985
Intermediate Similarity	0.7792	NPC477935
Intermediate Similarity	0.7792	NPC477936
Intermediate Similarity	0.7778	NPC279241
Intermediate Similarity	0.7778	NPC177826
Intermediate Similarity	0.7778	NPC36310
Intermediate Similarity	0.7778	NPC184819
Intermediate Similarity	0.7733	NPC476810
Intermediate Similarity	0.7733	NPC63020
Intermediate Similarity	0.7733	NPC26029
Intermediate Similarity	0.7733	NPC321690
Intermediate Similarity	0.7722	NPC201655
Intermediate Similarity	0.7703	NPC104806
Intermediate Similarity	0.7692	NPC245866
Intermediate Similarity	0.7692	NPC471037
Intermediate Similarity	0.7692	NPC259173
Intermediate Similarity	0.7681	NPC84562
Intermediate Similarity	0.7671	NPC255168
Intermediate Similarity	0.7662	NPC38350
Intermediate Similarity	0.7662	NPC201912
Intermediate Similarity	0.7656	NPC474105
Intermediate Similarity	0.7639	NPC126642
Intermediate Similarity	0.7639	NPC290058
Intermediate Similarity	0.7639	NPC247195
Intermediate Similarity	0.7632	NPC215843
Intermediate Similarity	0.7632	NPC31302
Intermediate Similarity	0.7632	NPC471475
Intermediate Similarity	0.7632	NPC477371
Intermediate Similarity	0.7632	NPC201459
Intermediate Similarity	0.7632	NPC245029
Intermediate Similarity	0.7632	NPC52951
Intermediate Similarity	0.7625	NPC70661
Intermediate Similarity	0.7625	NPC92139
Intermediate Similarity	0.7612	NPC306750
Intermediate Similarity	0.7606	NPC295788
Intermediate Similarity	0.7606	NPC178541
Intermediate Similarity	0.76	NPC238227
Intermediate Similarity	0.76	NPC169389
Intermediate Similarity	0.7595	NPC263974
Intermediate Similarity	0.7568	NPC132064
Intermediate Similarity	0.7564	NPC320514
Intermediate Similarity	0.7564	NPC260956
Intermediate Similarity	0.7534	NPC475230
Intermediate Similarity	0.7534	NPC68426
Intermediate Similarity	0.7534	NPC474123
Intermediate Similarity	0.7534	NPC81759
Intermediate Similarity	0.7534	NPC282905
Intermediate Similarity	0.7534	NPC477229
Intermediate Similarity	0.7532	NPC470609
Intermediate Similarity	0.75	NPC31031
Intermediate Similarity	0.75	NPC472608
Intermediate Similarity	0.75	NPC243594
Intermediate Similarity	0.75	NPC294438
Intermediate Similarity	0.75	NPC29447
Intermediate Similarity	0.75	NPC264317
Intermediate Similarity	0.7468	NPC15821
Intermediate Similarity	0.7468	NPC167103
Intermediate Similarity	0.7468	NPC83569
Intermediate Similarity	0.7468	NPC69279
Intermediate Similarity	0.7468	NPC477852
Intermediate Similarity	0.7468	NPC472847
Intermediate Similarity	0.7467	NPC89294
Intermediate Similarity	0.7465	NPC475977
Intermediate Similarity	0.7465	NPC36616
Intermediate Similarity	0.7465	NPC290445
Intermediate Similarity	0.7439	NPC474719

Drug Structure

NPD4224 OpenBabel08211704332D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.7403 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -3.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -2.1760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5076 -0.8704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4352 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -3.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2614 -1.3056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0152 -2.6112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7538 -1.3056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2901 -0.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -4.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -3.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 18 1 1 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 1 1 6 0 0 0 18 2 1 1 0 0 0 19 3 1 6 0 0 0 20 10 1 6 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002415
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.22
ALogP	0.6452
MLogP	3.33
XLogP	4.534
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	54.37
RO5 Violation	0