NPASS Natural Product

Natural Product: NPC196921

Natural Product ID:	NPC196921
Common Name:	Sarcandrolide B
IUPAC Name:
Synonyms:
Molecular Formula:	C36H42O11
Standard InCHIKey:	XSXFCNQBVIDKGF-VRBARMLXSA-N
Standard InCHI:	InChI=1S/C36H42O11/c1-14(6-7-37)30(41)46-13-35(44)22-10-21(22)33(3)23(35)11-20-18(12-38)32(43)47-36(20)24(33)9-17-16-8-19(16)34(4)26(17)27(36)25(28(39)29(34)40)15(2)31(42)45-5/h6,16,19,21-24,27,29,37-38,40,44H,7-13H2,1-5H3/b14-6+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1
Canonical SMILES:	OC/C=C(/C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(CO)C(=O)O[C@@]31[C@H]2CC1=C2[C@@H]3/C(=C(/C(=O)OC)C)/C(=O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29221	Sarcandra glabra	Species	Chloranthaceae	Eukaryota				PMID[20038159]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	8400	nM	9873488

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Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC196921 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	195
0.1-0.2	1060
0.2-0.3	2884
0.3-0.4	4857
0.4-0.5	9634
0.5-0.6	5422
0.6-0.7	4660
0.7-0.8	2002
0.8-0.85	142
0.85-0.9	22
0.9-0.95	2
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.7953	Intermediate Similarity	NPC469380
0.7953	Intermediate Similarity	NPC19028
0.7953	Intermediate Similarity	NPC473274
0.7953	Intermediate Similarity	NPC180640
0.7953	Intermediate Similarity	NPC473203

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC196921 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	1549
0.2-0.3	3602
0.3-0.4	2439
0.4-0.5	824
0.5-0.6	269
0.6-0.7	172
0.7-0.8	96
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6446	Remote Similarity	NPD5690	Phase 2
0.6452	Remote Similarity	NPD8035	Phase 2
0.6452	Remote Similarity	NPD8034	Phase 2
0.6452	Remote Similarity	NPD5694	Approved
0.6452	Remote Similarity	NPD5281	Approved

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Structure

NPC196921 OpenBabel07101718192D 47 54 0 0 1 0 0 0 0 0999 V2000 5.9213 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -3.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -4.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8143 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6082 -2.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 2.5268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9003 1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 2.6257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9003 -1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9968 -0.7659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5400 -1.2392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7202 0.1808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6748 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 0.1808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2620 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1769 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -4.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -0.2925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6230 1.7609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4404 -1.5317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9003 -0.2925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4517 -3.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -2.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 0.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 -4.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -5.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -2.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -4.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -2.9069 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 14 1 0 0 0 0 2 15 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 37 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 35 1 0 0 0 0 13 46 1 0 0 0 0 14 30 1 0 0 0 0 15 25 2 0 0 0 0 15 31 1 0 0 0 0 16 8 1 6 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 34 1 6 0 0 0 21 22 1 0 0 0 0 21 33 1 6 0 0 0 22 35 1 6 0 0 0 23 33 1 6 0 0 0 23 35 1 0 0 0 0 24 33 1 1 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 36 1 1 0 0 0 28 29 1 0 0 0 0 28 39 2 0 0 0 0 29 34 1 6 0 0 0 29 40 1 0 0 0 0 30 41 2 0 0 0 0 30 46 1 0 0 0 0 31 42 2 0 0 0 0 31 45 1 0 0 0 0 32 43 2 0 0 0 0 32 47 1 0 0 0 0 33 3 1 6 0 0 0 34 4 1 6 0 0 0 35 44 1 6 0 0 0 36 20 1 1 0 0 0 36 47 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44627381
ChEMBL	CHEMBL1077072
ZINC

Physicochemical Properties

Molecular Weight:	650.27
ALogP:	-0.3496
MLogP:	4.21
XLogP:	-0.184
# Rotatable Bonds:	17
Polar Surface Area:	176.89
# H-Bond Aceptor:	11
# H-Bond Donor:	4
# Rings:	8
# Heavy Atoms:	47

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