Natural Product: NPC206810

Natural Product ID:  NPC206810
Common Name:   3-Oxo-Sulfurenic Acid
IUPAC Name:   (2R)-2-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Synonyms:   3-Oxo-Sulfurenic Acid
Molecular Formula:   C31H48O4
Standard InCHIKey:  RRLWMWALKOEVJX-HOSBDSGNSA-N
Standard InCHI:  InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h18,20,23-24,26,33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31-/m1/s1
Canonical SMILES:  CC(C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C(=O)O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO8498 Laetiporus sulphureus Species Coriolaceae Eukaryota PMID[15620242]
NPO3354 Fomes officinalis Species Coriolaceae Eukaryota UNPD*
NPO3354 Fomes officinalis Species Coriolaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 = 407000 nM 15620242
NPT116 Cell Line HL-60 Homo sapiens IC50 = 407000 nM 23092389

  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 NPC206810 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9551 High Similarity NPC48330
0.9444 High Similarity NPC173272
0.9444 High Similarity NPC42042
0.9205 High Similarity NPC54689
0.9111 High Similarity NPC25750
0.9101 High Similarity NPC289213
0.9032 High Similarity NPC197386
0.9011 High Similarity NPC166906
0.8936 High Similarity NPC218383
0.8913 High Similarity NPC469599
0.8913 High Similarity NPC241156
0.8913 High Similarity NPC317586
0.8913 High Similarity NPC318282
0.8913 High Similarity NPC470016
0.8913 High Similarity NPC173875
0.8913 High Similarity NPC469995
0.8913 High Similarity NPC174948
0.8901 High Similarity NPC243866
0.8901 High Similarity NPC152897
0.8901 High Similarity NPC66429
0.8876 High Similarity NPC242864
0.8864 High Similarity NPC212843
0.883 High Similarity NPC477854
0.8817 High Similarity NPC328162
0.8817 High Similarity NPC477853
0.8817 High Similarity NPC95565
0.8817 High Similarity NPC125622
0.8817 High Similarity NPC305483
0.8817 High Similarity NPC96859
0.8817 High Similarity NPC328371
0.8791 High Similarity NPC23434
0.8791 High Similarity NPC154101
0.8764 High Similarity NPC312215
0.8763 High Similarity NPC477812
0.875 High Similarity NPC195290
0.875 High Similarity NPC204450
0.8723 High Similarity NPC320306
0.8723 High Similarity NPC43747
0.8723 High Similarity NPC18319
0.8723 High Similarity NPC190554
0.871 High Similarity NPC472932
0.871 High Similarity NPC263347
0.8673 High Similarity NPC278628
0.8673 High Similarity NPC231530
0.8667 High Similarity NPC183546
0.8667 High Similarity NPC294480
0.866 High Similarity NPC236390
0.866 High Similarity NPC55872
0.866 High Similarity NPC140723
0.8652 High Similarity NPC28252
0.8652 High Similarity NPC55309
0.8652 High Similarity NPC155011
0.8646 High Similarity NPC472924
0.8636 High Similarity NPC82902
0.8632 High Similarity NPC166745
0.8632 High Similarity NPC10364
0.8632 High Similarity NPC235464
0.8632 High Similarity NPC114274
0.8621 High Similarity NPC260956
0.8617 High Similarity NPC49371
0.8617 High Similarity NPC155676
0.8587 High Similarity NPC107690
0.8571 High Similarity NPC96268
0.8571 High Similarity NPC155479
0.8571 High Similarity NPC477943
0.8571 High Similarity NPC28656
0.8571 High Similarity NPC186688
0.8556 High Similarity NPC233836
0.8556 High Similarity NPC187376
0.8556 High Similarity NPC96496
0.8556 High Similarity NPC317590
0.8556 High Similarity NPC159046
0.8542 High Similarity NPC474720
0.8542 High Similarity NPC205899
0.8542 High Similarity NPC327431
0.8542 High Similarity NPC15390
0.8542 High Similarity NPC316964
0.8542 High Similarity NPC83709
0.8539 High Similarity NPC474218
0.8526 High Similarity NPC108078
0.8523 High Similarity NPC476082
0.8523 High Similarity NPC245866
0.8523 High Similarity NPC278648
0.8523 High Similarity NPC168188
0.8523 High Similarity NPC470015
0.8515 High Similarity NPC197428
0.8511 High Similarity NPC69548
0.8511 High Similarity NPC127063
0.8511 High Similarity NPC184848
0.8511 High Similarity NPC45324
0.8511 High Similarity NPC222845
0.8511 High Similarity NPC162001
0.8506 High Similarity NPC38350
0.8506 High Similarity NPC201912
0.85 High Similarity NPC94529
0.8495 Intermediate Similarity NPC477855
0.8495 Intermediate Similarity NPC470375
0.8495 Intermediate Similarity NPC472942
0.8495 Intermediate Similarity NPC470254
0.8495 Intermediate Similarity NPC470376
0.8485 Intermediate Similarity NPC323834
0.8485 Intermediate Similarity NPC196528
0.8478 Intermediate Similarity NPC469400
0.8478 Intermediate Similarity NPC46281
0.8478 Intermediate Similarity NPC69622
0.8469 Intermediate Similarity NPC159442
0.8462 Intermediate Similarity NPC247406
0.8462 Intermediate Similarity NPC143767
0.8462 Intermediate Similarity NPC131470
0.8462 Intermediate Similarity NPC328313
0.8462 Intermediate Similarity NPC48866
0.8454 Intermediate Similarity NPC163372
0.8454 Intermediate Similarity NPC302537
0.8454 Intermediate Similarity NPC474327
0.8444 Intermediate Similarity NPC469994
0.8438 Intermediate Similarity NPC153792
0.8438 Intermediate Similarity NPC271387
0.8438 Intermediate Similarity NPC471717
0.8427 Intermediate Similarity NPC165064
0.8427 Intermediate Similarity NPC59453
0.8427 Intermediate Similarity NPC221758
0.8427 Intermediate Similarity NPC473246
0.8416 Intermediate Similarity NPC241927
0.8416 Intermediate Similarity NPC258543
0.8416 Intermediate Similarity NPC304495
0.8404 Intermediate Similarity NPC111015
0.8404 Intermediate Similarity NPC184870
0.84 Intermediate Similarity NPC472925
0.8387 Intermediate Similarity NPC150383
0.8387 Intermediate Similarity NPC26888
0.8387 Intermediate Similarity NPC297265
0.8384 Intermediate Similarity NPC235889
0.837 Intermediate Similarity NPC275740
0.837 Intermediate Similarity NPC84271
0.837 Intermediate Similarity NPC214387
0.837 Intermediate Similarity NPC215029
0.837 Intermediate Similarity NPC476733
0.837 Intermediate Similarity NPC102414
0.837 Intermediate Similarity NPC474704
0.837 Intermediate Similarity NPC474889
0.837 Intermediate Similarity NPC475921
0.837 Intermediate Similarity NPC77168
0.837 Intermediate Similarity NPC86319
0.837 Intermediate Similarity NPC76879
0.8367 Intermediate Similarity NPC193934
0.8367 Intermediate Similarity NPC56498
0.8367 Intermediate Similarity NPC473928
0.8367 Intermediate Similarity NPC271980
0.8367 Intermediate Similarity NPC308726
0.8367 Intermediate Similarity NPC119601
0.8352 Intermediate Similarity NPC142361
0.8352 Intermediate Similarity NPC474684
0.8351 Intermediate Similarity NPC51370
0.8351 Intermediate Similarity NPC287833
0.8333 Intermediate Similarity NPC94531
0.8333 Intermediate Similarity NPC107243
0.8333 Intermediate Similarity NPC474083
0.8333 Intermediate Similarity NPC475894
0.8333 Intermediate Similarity NPC202868
0.8333 Intermediate Similarity NPC123319
0.8333 Intermediate Similarity NPC311702
0.8333 Intermediate Similarity NPC469948
0.8333 Intermediate Similarity NPC57416
0.8316 Intermediate Similarity NPC255809
0.8316 Intermediate Similarity NPC200702
0.8316 Intermediate Similarity NPC37646
0.8315 Intermediate Similarity NPC83569
0.8315 Intermediate Similarity NPC69279
0.83 Intermediate Similarity NPC181265
0.8298 Intermediate Similarity NPC224060
0.8298 Intermediate Similarity NPC244356
0.8298 Intermediate Similarity NPC250575
0.8298 Intermediate Similarity NPC472930
0.8295 Intermediate Similarity NPC147066
0.8283 Intermediate Similarity NPC251017
0.8283 Intermediate Similarity NPC191892
0.828 Intermediate Similarity NPC136801
0.828 Intermediate Similarity NPC171441
0.828 Intermediate Similarity NPC183283
0.828 Intermediate Similarity NPC477147
0.828 Intermediate Similarity NPC111585
0.828 Intermediate Similarity NPC477149
0.828 Intermediate Similarity NPC320026
0.828 Intermediate Similarity NPC123854
0.828 Intermediate Similarity NPC148414
0.828 Intermediate Similarity NPC175628
0.828 Intermediate Similarity NPC20388
0.8276 Intermediate Similarity NPC477371
0.8265 Intermediate Similarity NPC99411
0.8261 Intermediate Similarity NPC471722
0.8261 Intermediate Similarity NPC53911
0.8252 Intermediate Similarity NPC231589
0.8252 Intermediate Similarity NPC118860
0.8252 Intermediate Similarity NPC214797
0.8247 Intermediate Similarity NPC477813
0.8247 Intermediate Similarity NPC147954
0.8247 Intermediate Similarity NPC48647
0.8247 Intermediate Similarity NPC186810
0.8242 Intermediate Similarity NPC474732
0.8242 Intermediate Similarity NPC222613

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC206810 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8427 Intermediate Similarity NPD4786 Approved
0.8298 Intermediate Similarity NPD6399 Phase 3
0.8222 Intermediate Similarity NPD3665 Phase 1
0.8222 Intermediate Similarity NPD3133 Approved
0.8222 Intermediate Similarity NPD3666 Approved
0.8202 Intermediate Similarity NPD3667 Approved
0.8172 Intermediate Similarity NPD5328 Approved
0.8144 Intermediate Similarity NPD6083 Phase 2
0.8144 Intermediate Similarity NPD6084 Phase 2
0.8125 Intermediate Similarity NPD5695 Phase 3
0.8119 Intermediate Similarity NPD5739 Approved
0.8119 Intermediate Similarity NPD6675 Approved
0.8119 Intermediate Similarity NPD6402 Approved
0.8119 Intermediate Similarity NPD7128 Approved
0.8043 Intermediate Similarity NPD7146 Approved
0.8043 Intermediate Similarity NPD5330 Approved
0.8043 Intermediate Similarity NPD7334 Approved
0.8043 Intermediate Similarity NPD6684 Approved
0.8043 Intermediate Similarity NPD6409 Approved
0.8043 Intermediate Similarity NPD7521 Approved
0.8 Intermediate Similarity NPD6079 Approved
0.8 Intermediate Similarity NPD5281 Approved
0.8 Intermediate Similarity NPD5284 Approved
0.7979 Intermediate Similarity NPD4753 Phase 2
0.7961 Intermediate Similarity NPD7320 Approved
0.7961 Intermediate Similarity NPD6899 Approved
0.7961 Intermediate Similarity NPD6881 Approved
0.7959 Intermediate Similarity NPD4755 Approved
0.7885 Intermediate Similarity NPD6372 Approved
0.7885 Intermediate Similarity NPD6373 Approved
0.7872 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7872 Intermediate Similarity NPD6903 Approved
0.7864 Intermediate Similarity NPD5701 Approved
0.7864 Intermediate Similarity NPD5697 Approved
0.7849 Intermediate Similarity NPD5279 Phase 3
0.781 Intermediate Similarity NPD7102 Approved
0.781 Intermediate Similarity NPD6883 Approved
0.781 Intermediate Similarity NPD7290 Approved
0.7802 Intermediate Similarity NPD4223 Phase 3
0.7802 Intermediate Similarity NPD4221 Approved
0.78 Intermediate Similarity NPD5286 Approved
0.78 Intermediate Similarity NPD4700 Approved
0.78 Intermediate Similarity NPD4696 Approved
0.78 Intermediate Similarity NPD5285 Approved
0.7788 Intermediate Similarity NPD6011 Approved
0.7767 Intermediate Similarity NPD6008 Approved
0.7757 Intermediate Similarity NPD4632 Approved
0.7742 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD5329 Approved
0.7736 Intermediate Similarity NPD6649 Approved
0.7736 Intermediate Similarity NPD6847 Approved
0.7736 Intermediate Similarity NPD6650 Approved
0.7736 Intermediate Similarity NPD8130 Phase 1
0.7736 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7736 Intermediate Similarity NPD6617 Approved
0.7736 Intermediate Similarity NPD6869 Approved
0.7732 Intermediate Similarity NPD4202 Approved
0.7723 Intermediate Similarity NPD5223 Approved
0.7717 Intermediate Similarity NPD4788 Approved
0.7714 Intermediate Similarity NPD6012 Approved
0.7714 Intermediate Similarity NPD6014 Approved
0.7714 Intermediate Similarity NPD6013 Approved
0.77 Intermediate Similarity NPD5696 Approved
0.7692 Intermediate Similarity NPD4692 Approved
0.7692 Intermediate Similarity NPD4139 Approved
0.7684 Intermediate Similarity NPD6672 Approved
0.7684 Intermediate Similarity NPD5737 Approved
0.7677 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7677 Intermediate Similarity NPD4697 Phase 3
0.7677 Intermediate Similarity NPD5221 Approved
0.7677 Intermediate Similarity NPD5222 Approved
0.7664 Intermediate Similarity NPD6882 Approved
0.7664 Intermediate Similarity NPD8297 Approved
0.766 Intermediate Similarity NPD5690 Phase 2
0.766 Intermediate Similarity NPD3618 Phase 1
0.766 Intermediate Similarity NPD4694 Approved
0.766 Intermediate Similarity NPD6098 Approved
0.766 Intermediate Similarity NPD5280 Approved
0.7647 Intermediate Similarity NPD4633 Approved
0.7647 Intermediate Similarity NPD5226 Approved
0.7647 Intermediate Similarity NPD5224 Approved
0.7647 Intermediate Similarity NPD5225 Approved
0.7647 Intermediate Similarity NPD5211 Phase 2
0.7634 Intermediate Similarity NPD3668 Phase 3
0.7634 Intermediate Similarity NPD4197 Approved
0.7629 Intermediate Similarity NPD7515 Phase 2
0.7629 Intermediate Similarity NPD6050 Approved
0.7629 Intermediate Similarity NPD6411 Approved
0.7604 Intermediate Similarity NPD6080 Approved
0.7604 Intermediate Similarity NPD6904 Approved
0.7604 Intermediate Similarity NPD6673 Approved
0.76 Intermediate Similarity NPD5173 Approved
0.7582 Intermediate Similarity NPD5368 Approved
0.7576 Intermediate Similarity NPD5210 Approved
0.7576 Intermediate Similarity NPD4629 Approved
0.7573 Intermediate Similarity NPD5174 Approved
0.7573 Intermediate Similarity NPD5175 Approved
0.7573 Intermediate Similarity NPD4754 Approved
0.7545 Intermediate Similarity NPD6009 Approved
0.7528 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7526 Intermediate Similarity NPD5692 Phase 3
0.7525 Intermediate Similarity NPD7638 Approved
0.7524 Intermediate Similarity NPD6412 Phase 2
0.75 Intermediate Similarity NPD5141 Approved
0.75 Intermediate Similarity NPD6053 Discontinued
0.7477 Intermediate Similarity NPD4634 Approved
0.7474 Intermediate Similarity NPD4688 Approved
0.7474 Intermediate Similarity NPD4693 Phase 3
0.7474 Intermediate Similarity NPD5205 Approved
0.7474 Intermediate Similarity NPD4690 Approved
0.7474 Intermediate Similarity NPD4138 Approved
0.7474 Intermediate Similarity NPD4689 Approved
0.7451 Intermediate Similarity NPD7639 Approved
0.7451 Intermediate Similarity NPD7640 Approved
0.7449 Intermediate Similarity NPD5694 Approved
0.7429 Intermediate Similarity NPD4768 Approved
0.7429 Intermediate Similarity NPD4767 Approved
0.7423 Intermediate Similarity NPD6101 Approved
0.7423 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD6435 Approved
0.7416 Intermediate Similarity NPD7339 Approved
0.7416 Intermediate Similarity NPD6942 Approved
0.74 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD5779 Approved
0.7374 Intermediate Similarity NPD5778 Approved
0.7363 Intermediate Similarity NPD6115 Approved
0.7363 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD6697 Approved
0.7363 Intermediate Similarity NPD6118 Approved
0.7363 Intermediate Similarity NPD6114 Approved
0.7347 Intermediate Similarity NPD5207 Approved
0.7345 Intermediate Similarity NPD6319 Approved
0.734 Intermediate Similarity NPD5362 Discontinued
0.7321 Intermediate Similarity NPD6335 Approved
0.732 Intermediate Similarity NPD5208 Approved
0.7312 Intermediate Similarity NPD5369 Approved
0.7304 Intermediate Similarity NPD7604 Phase 2
0.73 Intermediate Similarity NPD7748 Approved
0.7297 Intermediate Similarity NPD6274 Approved
0.7292 Intermediate Similarity NPD5786 Approved
0.729 Intermediate Similarity NPD4729 Approved
0.729 Intermediate Similarity NPD4730 Approved
0.729 Intermediate Similarity NPD5128 Approved
0.7281 Intermediate Similarity NPD5983 Phase 2
0.7273 Intermediate Similarity NPD5693 Phase 1
0.7273 Intermediate Similarity NPD8035 Phase 2
0.7273 Intermediate Similarity NPD8034 Phase 2
0.7257 Intermediate Similarity NPD7100 Approved
0.7257 Intermediate Similarity NPD7101 Approved
0.7245 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD7492 Approved
0.7234 Intermediate Similarity NPD4269 Approved
0.7234 Intermediate Similarity NPD4270 Approved
0.7232 Intermediate Similarity NPD6317 Approved
0.7216 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD4748 Discontinued
0.7193 Intermediate Similarity NPD6059 Approved
0.7193 Intermediate Similarity NPD6054 Approved
0.7179 Intermediate Similarity NPD6616 Approved
0.7179 Intermediate Similarity NPD6336 Discontinued
0.7174 Intermediate Similarity NPD3617 Approved
0.7172 Intermediate Similarity NPD4096 Approved
0.7168 Intermediate Similarity NPD6313 Approved
0.7168 Intermediate Similarity NPD6314 Approved
0.7159 Intermediate Similarity NPD4245 Approved
0.7159 Intermediate Similarity NPD4244 Approved
0.7156 Intermediate Similarity NPD5135 Approved
0.7156 Intermediate Similarity NPD5169 Approved
0.7156 Intermediate Similarity NPD5251 Approved
0.7156 Intermediate Similarity NPD5250 Approved
0.7156 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD5248 Approved
0.7156 Intermediate Similarity NPD5249 Phase 3
0.7156 Intermediate Similarity NPD5247 Approved
0.7143 Intermediate Similarity NPD6117 Approved
0.7143 Intermediate Similarity NPD4518 Approved
0.7143 Intermediate Similarity NPD6868 Approved
0.713 Intermediate Similarity NPD6909 Approved
0.713 Intermediate Similarity NPD6908 Approved
0.7119 Intermediate Similarity NPD8293 Discontinued
0.7119 Intermediate Similarity NPD7078 Approved
0.7113 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD4784 Approved
0.7111 Intermediate Similarity NPD4785 Approved
0.7111 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD7637 Suspended
0.7097 Intermediate Similarity NPD4195 Approved
0.7091 Intermediate Similarity NPD5215 Approved
0.7091 Intermediate Similarity NPD5217 Approved
0.7091 Intermediate Similarity NPD5127 Approved
0.7091 Intermediate Similarity NPD5216 Approved
0.7087 Intermediate Similarity NPD7902 Approved
0.7079 Intermediate Similarity NPD4243 Approved
0.7071 Intermediate Similarity NPD6051 Approved
0.7069 Intermediate Similarity NPD6370 Approved
0.7065 Intermediate Similarity NPD6116 Phase 1
0.7059 Intermediate Similarity NPD5654 Approved
0.7059 Intermediate Similarity NPD7736 Approved
0.7045 Intermediate Similarity NPD3698 Phase 2
0.7033 Intermediate Similarity NPD3702 Approved

Structure

External Identifiers

PubChem CID   11294682
ChEMBL   CHEMBL483426
ZINC  

Physicochemical Properties

Molecular Weight:  484.36
ALogP:  2.6816
MLogP:  4.43
XLogP:  5.662
# Rotatable Bonds:  15
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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