NPASS Natural Product

Natural Product: NPC248886

Natural Product ID:	NPC248886
Common Name:	Rubiyunnanol B
IUPAC Name:	(3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13-dodecahydrocyclopenta[a]chrysene-6,9-diol
Synonyms:	rubiyunnanol B
Molecular Formula:	C30H48O2
Standard InCHIKey:	DZVKARMRCYPKBK-CUOZZFPSSA-N
Standard InCHI:	InChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h10-11,18-19,21,23-25,31-32H,9,12-17H2,1-8H3/t19-,21-,23-,24-,25-,27+,28-,29+,30-/m0/s1
Canonical SMILES:	O[C@H]1C[C@@H]2[C@](C3=CC[C@]4([C@@]([C@H]13)(C)CC[C@@]1(C4=CC[C@H]1C(C)C)C)C)(C)CC[C@@H](C2(C)C)O
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
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota	roots			PMID[21973054]
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota	Root			PMID[21973054]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	5300	nM	21973054
NPT81	Cell Line	A549	Homo sapiens	IC50	=	8200	nM	21973054

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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 NPC248886 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	111
0.1-0.2	928
0.2-0.3	3488
0.3-0.4	10272
0.4-0.5	7144
0.5-0.6	3552
0.6-0.7	3579
0.7-0.8	1419
0.8-0.85	220
0.85-0.9	168
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8415	Intermediate Similarity	NPC47761
0.8434	Intermediate Similarity	NPC237795
0.8434	Intermediate Similarity	NPC82538
0.8434	Intermediate Similarity	NPC317458
0.8434	Intermediate Similarity	NPC207013

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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 NPC248886 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	1354
0.2-0.3	4129
0.3-0.4	2386
0.4-0.5	696
0.5-0.6	184
0.6-0.7	210
0.7-0.8	58
0.8-0.85	5
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6389	Remote Similarity	NPD5249	Phase 3
0.6389	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD5247	Approved
0.6389	Remote Similarity	NPD5248	Approved
0.6389	Remote Similarity	NPD5250	Approved

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Structure

CID248886 OpenBabel06191716052D 32 36 0 0 1 0 0 0 0 0999 V2000 1.6919 -2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 2.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 3.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -1.4624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8454 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -0.0004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6901 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 1.4630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3786 2.9254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8451 0.4871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3786 1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 1.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6903 -0.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8449 0.4875 0.0000 C 0 0 1 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 -1.6892 -1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 3.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 22 2 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 28 1 1 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 1 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 1 0 0 0 24 26 1 0 0 0 0 24 32 1 1 0 0 0 25 30 1 6 0 0 0 27 5 1 1 0 0 0 28 6 1 1 0 0 0 29 30 1 6 0 0 0 30 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	56599864
ChEMBL	CHEMBL1835873
ZINC

Physicochemical Properties

Molecular Weight:	440.37
ALogP:	2.3412
MLogP:	4.54
XLogP:	7.9
# Rotatable Bonds:	11
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	32

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