Natural Product: NPC478104

Natural Product ID:  NPC478104
Common Name:   n.a.
IUPAC Name:   [(3S,6S,10S,13S,17R)-17-[(2S,3R)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate
Synonyms:  
Molecular Formula:   C29H48O10S2.2Na
Standard InCHIKey:  YWONMSRPQMZJCK-YXGYXVMJSA-L
Standard InCHI:  InChI=1S/C29H48O10S2.2Na/c1-17(2)7-10-26(37-19(4)30)18(3)22-8-9-23-21-16-27(39-41(34,35)36)25-15-20(38-40(31,32)33)11-13-29(25,6)24(21)12-14-28(22,23)5;;/h12,17-18,20-23,25-27H,7-11,13-16H2,1-6H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t18-,20-,21?,22+,23?,25?,26+,27-,28+,29+;;/m0../s1
Canonical SMILES:  CC(CC[C@H]([C@H]([C@H]1CCC2[C@]1(C)CC=C1C2C[C@@H](C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OC(=O)C)C.[Na+].[Na+]
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
NPO33662 Tremaster novaecaledonia Species Asterinidae Eukaryota PMID[8145229]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT404 Cell Line CCRF-CEM Homo sapiens EC50 = 18000 nM 8145229
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 > 150000 nM 8145229
NPT404 Cell Line CCRF-CEM Homo sapiens EC50 = 3000 nM 8145229
NPT3795 Organism Human immunodeficiency virus 2 Human immunodeficiency virus 2 IC50 > 150000 nM 8145229

  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 NPC478104 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
0.878 High Similarity NPC153987
0.878 High Similarity NPC44083
0.8721 High Similarity NPC474970
0.8706 High Similarity NPC478102
0.8659 High Similarity NPC475337
0.8588 High Similarity NPC139206
0.8571 High Similarity NPC473534
0.8556 High Similarity NPC473678
0.8523 High Similarity NPC470613
0.8523 High Similarity NPC470612
0.8506 High Similarity NPC286153
0.8506 High Similarity NPC478094
0.8452 Intermediate Similarity NPC269791
0.8333 Intermediate Similarity NPC471896
0.8293 Intermediate Similarity NPC478105
0.828 Intermediate Similarity NPC475178
0.8276 Intermediate Similarity NPC469878
0.8256 Intermediate Similarity NPC286786
0.8235 Intermediate Similarity NPC304194
0.8161 Intermediate Similarity NPC132386
0.8152 Intermediate Similarity NPC38232
0.814 Intermediate Similarity NPC195334
0.814 Intermediate Similarity NPC290495
0.8132 Intermediate Similarity NPC148414
0.8132 Intermediate Similarity NPC175628
0.8132 Intermediate Similarity NPC111585
0.8118 Intermediate Similarity NPC305835
0.8118 Intermediate Similarity NPC47808
0.809 Intermediate Similarity NPC264127
0.809 Intermediate Similarity NPC477604
0.8085 Intermediate Similarity NPC304899
0.8085 Intermediate Similarity NPC253115
0.8085 Intermediate Similarity NPC88009
0.8043 Intermediate Similarity NPC177641
0.8043 Intermediate Similarity NPC26888
0.8023 Intermediate Similarity NPC206735
0.8022 Intermediate Similarity NPC474889
0.8022 Intermediate Similarity NPC473647
0.8022 Intermediate Similarity NPC474704
0.8022 Intermediate Similarity NPC475921
0.8021 Intermediate Similarity NPC230546
0.8 Intermediate Similarity NPC475313
0.8 Intermediate Similarity NPC475033
0.8 Intermediate Similarity NPC475032
0.8 Intermediate Similarity NPC474684
0.8 Intermediate Similarity NPC142361
0.8 Intermediate Similarity NPC210337
0.7978 Intermediate Similarity NPC474013
0.7978 Intermediate Similarity NPC478127
0.7957 Intermediate Similarity NPC475255
0.7957 Intermediate Similarity NPC470375
0.7957 Intermediate Similarity NPC470376
0.7957 Intermediate Similarity NPC470224
0.7957 Intermediate Similarity NPC478129
0.7955 Intermediate Similarity NPC473742
0.7955 Intermediate Similarity NPC474789
0.7955 Intermediate Similarity NPC52108
0.7931 Intermediate Similarity NPC108476
0.7931 Intermediate Similarity NPC142163
0.7912 Intermediate Similarity NPC473879
0.7912 Intermediate Similarity NPC97884
0.7912 Intermediate Similarity NPC472220
0.7895 Intermediate Similarity NPC276103
0.7895 Intermediate Similarity NPC54248
0.7889 Intermediate Similarity NPC84121
0.7889 Intermediate Similarity NPC137306
0.7872 Intermediate Similarity NPC474922
0.7872 Intermediate Similarity NPC159410
0.7865 Intermediate Similarity NPC100391
0.7857 Intermediate Similarity NPC476471
0.7857 Intermediate Similarity NPC475344
0.7849 Intermediate Similarity NPC189520
0.7849 Intermediate Similarity NPC234335
0.7841 Intermediate Similarity NPC256112
0.7841 Intermediate Similarity NPC328351
0.7835 Intermediate Similarity NPC473510
0.7835 Intermediate Similarity NPC208358
0.7826 Intermediate Similarity NPC472240
0.7826 Intermediate Similarity NPC477606
0.7826 Intermediate Similarity NPC177141
0.7826 Intermediate Similarity NPC474679
0.7826 Intermediate Similarity NPC262858
0.7816 Intermediate Similarity NPC322313
0.7816 Intermediate Similarity NPC102253
0.7816 Intermediate Similarity NPC236237
0.7812 Intermediate Similarity NPC23680
0.7802 Intermediate Similarity NPC159046
0.7802 Intermediate Similarity NPC187376
0.7802 Intermediate Similarity NPC46912
0.7802 Intermediate Similarity NPC162107
0.7802 Intermediate Similarity NPC233836
0.7791 Intermediate Similarity NPC244385
0.7791 Intermediate Similarity NPC167037
0.7791 Intermediate Similarity NPC6978
0.7791 Intermediate Similarity NPC138621
0.7789 Intermediate Similarity NPC184848
0.7789 Intermediate Similarity NPC69548
0.7789 Intermediate Similarity NPC279974
0.7778 Intermediate Similarity NPC474124
0.7778 Intermediate Similarity NPC98270
0.7778 Intermediate Similarity NPC470223
0.7778 Intermediate Similarity NPC191965
0.7778 Intermediate Similarity NPC473523
0.7766 Intermediate Similarity NPC170220
0.7766 Intermediate Similarity NPC141497
0.7766 Intermediate Similarity NPC107674
0.7765 Intermediate Similarity NPC189883
0.7755 Intermediate Similarity NPC475617
0.7755 Intermediate Similarity NPC155974
0.7753 Intermediate Similarity NPC5280
0.7742 Intermediate Similarity NPC302280
0.7742 Intermediate Similarity NPC474842
0.7742 Intermediate Similarity NPC475965
0.7732 Intermediate Similarity NPC477813
0.7727 Intermediate Similarity NPC476101
0.7727 Intermediate Similarity NPC170303
0.7727 Intermediate Similarity NPC25554
0.7717 Intermediate Similarity NPC93411
0.7717 Intermediate Similarity NPC28227
0.7717 Intermediate Similarity NPC242864
0.7708 Intermediate Similarity NPC471903
0.7708 Intermediate Similarity NPC327788
0.7701 Intermediate Similarity NPC100906
0.7701 Intermediate Similarity NPC1319
0.7701 Intermediate Similarity NPC474132
0.7701 Intermediate Similarity NPC273410
0.7701 Intermediate Similarity NPC80530
0.77 Intermediate Similarity NPC473543
0.7692 Intermediate Similarity NPC329943
0.7692 Intermediate Similarity NPC91525
0.7692 Intermediate Similarity NPC73038
0.7692 Intermediate Similarity NPC10005
0.7692 Intermediate Similarity NPC168231
0.7692 Intermediate Similarity NPC325594
0.7692 Intermediate Similarity NPC9892
0.7692 Intermediate Similarity NPC195640
0.7692 Intermediate Similarity NPC55309
0.7692 Intermediate Similarity NPC28252
0.7692 Intermediate Similarity NPC155011
0.7677 Intermediate Similarity NPC22388
0.7674 Intermediate Similarity NPC214570
0.7667 Intermediate Similarity NPC239362
0.7667 Intermediate Similarity NPC299963
0.7667 Intermediate Similarity NPC318515
0.7667 Intermediate Similarity NPC124172
0.7667 Intermediate Similarity NPC25833
0.7667 Intermediate Similarity NPC475509
0.766 Intermediate Similarity NPC110657
0.766 Intermediate Similarity NPC297265
0.766 Intermediate Similarity NPC212301
0.766 Intermediate Similarity NPC86266
0.766 Intermediate Similarity NPC154101
0.766 Intermediate Similarity NPC23434
0.7647 Intermediate Similarity NPC141071
0.7647 Intermediate Similarity NPC471723
0.7647 Intermediate Similarity NPC257347
0.764 Intermediate Similarity NPC30166
0.764 Intermediate Similarity NPC477599
0.764 Intermediate Similarity NPC471218
0.764 Intermediate Similarity NPC470049
0.764 Intermediate Similarity NPC472504
0.7634 Intermediate Similarity NPC474570
0.7634 Intermediate Similarity NPC84271
0.7634 Intermediate Similarity NPC146554
0.7634 Intermediate Similarity NPC247312
0.7634 Intermediate Similarity NPC271974
0.7634 Intermediate Similarity NPC16265
0.7634 Intermediate Similarity NPC77168
0.7634 Intermediate Similarity NPC102414
0.7634 Intermediate Similarity NPC475049
0.7629 Intermediate Similarity NPC226986
0.7629 Intermediate Similarity NPC141401
0.7624 Intermediate Similarity NPC475571
0.7614 Intermediate Similarity NPC236112
0.7614 Intermediate Similarity NPC469802
0.7609 Intermediate Similarity NPC167877
0.7609 Intermediate Similarity NPC166857
0.7604 Intermediate Similarity NPC45324
0.7604 Intermediate Similarity NPC469599
0.7604 Intermediate Similarity NPC474909
0.7604 Intermediate Similarity NPC162001
0.7604 Intermediate Similarity NPC222845
0.7586 Intermediate Similarity NPC285761
0.7586 Intermediate Similarity NPC275910
0.7582 Intermediate Similarity NPC323765
0.7579 Intermediate Similarity NPC474185
0.7579 Intermediate Similarity NPC476304
0.7579 Intermediate Similarity NPC79117
0.7579 Intermediate Similarity NPC214697
0.7558 Intermediate Similarity NPC134330
0.7558 Intermediate Similarity NPC73875
0.7558 Intermediate Similarity NPC300324
0.7558 Intermediate Similarity NPC237460
0.7558 Intermediate Similarity NPC240604
0.7558 Intermediate Similarity NPC321381
0.7558 Intermediate Similarity NPC129165
0.7558 Intermediate Similarity NPC107059
0.7558 Intermediate Similarity NPC202642
0.7558 Intermediate Similarity NPC46160
0.7558 Intermediate Similarity NPC321016

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478104 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
0.7957 Intermediate Similarity NPD6399 Phase 3
0.7826 Intermediate Similarity NPD6051 Approved
0.7816 Intermediate Similarity NPD7525 Registered
0.7717 Intermediate Similarity NPD6672 Approved
0.7717 Intermediate Similarity NPD5737 Approved
0.7692 Intermediate Similarity NPD6684 Approved
0.7692 Intermediate Similarity NPD7146 Approved
0.7692 Intermediate Similarity NPD6409 Approved
0.7692 Intermediate Similarity NPD5330 Approved
0.7692 Intermediate Similarity NPD7521 Approved
0.7692 Intermediate Similarity NPD7334 Approved
0.7667 Intermediate Similarity NPD3668 Phase 3
0.7527 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD6903 Approved
0.75 Intermediate Similarity NPD7900 Approved
0.75 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7474 Intermediate Similarity NPD8034 Phase 2
0.7474 Intermediate Similarity NPD8035 Phase 2
0.7451 Intermediate Similarity NPD6402 Approved
0.7451 Intermediate Similarity NPD6675 Approved
0.7451 Intermediate Similarity NPD7128 Approved
0.7451 Intermediate Similarity NPD5739 Approved
0.7442 Intermediate Similarity NPD7339 Approved
0.7442 Intermediate Similarity NPD6942 Approved
0.7423 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7404 Intermediate Similarity NPD6373 Approved
0.7404 Intermediate Similarity NPD6372 Approved
0.7374 Intermediate Similarity NPD7638 Approved
0.732 Intermediate Similarity NPD7748 Approved
0.7312 Intermediate Similarity NPD6098 Approved
0.7308 Intermediate Similarity NPD7320 Approved
0.7308 Intermediate Similarity NPD6881 Approved
0.7308 Intermediate Similarity NPD6899 Approved
0.73 Intermediate Similarity NPD7639 Approved
0.73 Intermediate Similarity NPD7640 Approved
0.7283 Intermediate Similarity NPD4786 Approved
0.7282 Intermediate Similarity NPD6008 Approved
0.7273 Intermediate Similarity NPD7902 Approved
0.7264 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD6650 Approved
0.7264 Intermediate Similarity NPD6649 Approved
0.7263 Intermediate Similarity NPD5328 Approved
0.7263 Intermediate Similarity NPD6080 Approved
0.7263 Intermediate Similarity NPD6904 Approved
0.7263 Intermediate Similarity NPD6673 Approved
0.7212 Intermediate Similarity NPD5701 Approved
0.7212 Intermediate Similarity NPD5697 Approved
0.7204 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD6882 Approved
0.7196 Intermediate Similarity NPD8297 Approved
0.717 Intermediate Similarity NPD7102 Approved
0.717 Intermediate Similarity NPD6883 Approved
0.717 Intermediate Similarity NPD7290 Approved
0.7159 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6011 Approved
0.7128 Intermediate Similarity NPD3618 Phase 1
0.7113 Intermediate Similarity NPD6079 Approved
0.7113 Intermediate Similarity NPD7515 Phase 2
0.7111 Intermediate Similarity NPD7645 Phase 2
0.7103 Intermediate Similarity NPD6869 Approved
0.7103 Intermediate Similarity NPD6847 Approved
0.7103 Intermediate Similarity NPD6617 Approved
0.7103 Intermediate Similarity NPD8130 Phase 1
0.71 Intermediate Similarity NPD6083 Phase 2
0.71 Intermediate Similarity NPD6084 Phase 2
0.7075 Intermediate Similarity NPD6014 Approved
0.7075 Intermediate Similarity NPD6012 Approved
0.7075 Intermediate Similarity NPD6013 Approved
0.7065 Intermediate Similarity NPD3667 Approved
0.7041 Intermediate Similarity NPD4202 Approved
0.6979 Remote Similarity NPD5208 Approved
0.697 Remote Similarity NPD6001 Approved
0.6939 Remote Similarity NPD6050 Approved
0.6939 Remote Similarity NPD5693 Phase 1
0.6931 Remote Similarity NPD4755 Approved
0.69 Remote Similarity NPD5695 Phase 3
0.6897 Remote Similarity NPD4243 Approved
0.6875 Remote Similarity NPD3573 Approved
0.6863 Remote Similarity NPD5696 Approved
0.6837 Remote Similarity NPD5692 Phase 3
0.6832 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6832 Remote Similarity NPD5221 Approved
0.6832 Remote Similarity NPD5222 Approved
0.6832 Remote Similarity NPD4697 Phase 3
0.6796 Remote Similarity NPD5286 Approved
0.6796 Remote Similarity NPD4696 Approved
0.6796 Remote Similarity NPD5285 Approved
0.6796 Remote Similarity NPD4700 Approved
0.6786 Remote Similarity NPD6317 Approved
0.6768 Remote Similarity NPD5694 Approved
0.6765 Remote Similarity NPD5173 Approved
0.6762 Remote Similarity NPD4754 Approved
0.6742 Remote Similarity NPD4784 Approved
0.6742 Remote Similarity NPD6924 Approved
0.6742 Remote Similarity NPD4785 Approved
0.6742 Remote Similarity NPD6926 Approved
0.6739 Remote Similarity NPD4195 Approved
0.6737 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6737 Remote Similarity NPD3133 Approved
0.6737 Remote Similarity NPD3666 Approved
0.6737 Remote Similarity NPD3665 Phase 1
0.6731 Remote Similarity NPD5223 Approved
0.6726 Remote Similarity NPD7327 Approved
0.6726 Remote Similarity NPD7328 Approved
0.6726 Remote Similarity NPD6335 Approved
0.6703 Remote Similarity NPD6116 Phase 1
0.6702 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6699 Remote Similarity NPD5290 Discontinued
0.6696 Remote Similarity NPD6274 Approved
0.6696 Remote Similarity NPD6868 Approved
0.6667 Remote Similarity NPD7100 Approved
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD5207 Approved
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD5224 Approved
0.6667 Remote Similarity NPD7516 Approved
0.6667 Remote Similarity NPD4632 Approved
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6667 Remote Similarity NPD7101 Approved
0.6667 Remote Similarity NPD7632 Discontinued
0.6637 Remote Similarity NPD7115 Discovery
0.6636 Remote Similarity NPD4768 Approved
0.6636 Remote Similarity NPD4767 Approved
0.6634 Remote Similarity NPD5707 Approved
0.6632 Remote Similarity NPD6695 Phase 3
0.6609 Remote Similarity NPD8377 Approved
0.6609 Remote Similarity NPD8294 Approved
0.6609 Remote Similarity NPD6319 Approved
0.6604 Remote Similarity NPD5174 Approved
0.6604 Remote Similarity NPD6052 Approved
0.6604 Remote Similarity NPD5175 Approved
0.66 Remote Similarity NPD7637 Suspended
0.66 Remote Similarity NPD5281 Approved
0.66 Remote Similarity NPD5284 Approved
0.6593 Remote Similarity NPD6933 Approved
0.6593 Remote Similarity NPD6117 Approved
0.6579 Remote Similarity NPD6313 Approved
0.6579 Remote Similarity NPD6314 Approved
0.6566 Remote Similarity NPD4753 Phase 2
0.6552 Remote Similarity NPD8335 Approved
0.6552 Remote Similarity NPD8380 Approved
0.6552 Remote Similarity NPD8379 Approved
0.6552 Remote Similarity NPD8296 Approved
0.6552 Remote Similarity NPD8378 Approved
0.6552 Remote Similarity NPD6909 Approved
0.6552 Remote Similarity NPD8033 Approved
0.6552 Remote Similarity NPD7503 Approved
0.6552 Remote Similarity NPD6908 Approved
0.6552 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6542 Remote Similarity NPD5141 Approved
0.6538 Remote Similarity NPD4225 Approved
0.6531 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6526 Remote Similarity NPD4221 Approved
0.6526 Remote Similarity NPD4223 Phase 3
0.6517 Remote Similarity NPD7152 Approved
0.6517 Remote Similarity NPD7150 Approved
0.6517 Remote Similarity NPD7151 Approved
0.6514 Remote Similarity NPD4730 Approved
0.6514 Remote Similarity NPD4729 Approved
0.6495 Remote Similarity NPD1694 Approved
0.6495 Remote Similarity NPD5329 Approved
0.6491 Remote Similarity NPD6009 Approved
0.6489 Remote Similarity NPD7509 Discontinued
0.6489 Remote Similarity NPD4748 Discontinued
0.6484 Remote Similarity NPD5275 Approved
0.6484 Remote Similarity NPD4190 Phase 3
0.6477 Remote Similarity NPD6923 Approved
0.6477 Remote Similarity NPD6922 Approved
0.6452 Remote Similarity NPD6114 Approved
0.6452 Remote Similarity NPD6118 Approved
0.6452 Remote Similarity NPD6697 Approved
0.6452 Remote Similarity NPD6115 Approved
0.6441 Remote Similarity NPD7604 Phase 2
0.6436 Remote Similarity NPD6411 Approved
0.6429 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5279 Phase 3
0.6422 Remote Similarity NPD6412 Phase 2
0.6422 Remote Similarity NPD5954 Clinical (unspecified phase)
0.641 Remote Similarity NPD5983 Phase 2
0.6408 Remote Similarity NPD5654 Approved
0.6404 Remote Similarity NPD7143 Approved
0.6404 Remote Similarity NPD4747 Approved
0.6404 Remote Similarity NPD7144 Approved
0.6396 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6396 Remote Similarity NPD5251 Approved
0.6396 Remote Similarity NPD5135 Approved
0.6396 Remote Similarity NPD5248 Approved
0.6396 Remote Similarity NPD5249 Phase 3
0.6396 Remote Similarity NPD5247 Approved
0.6396 Remote Similarity NPD5250 Approved
0.6392 Remote Similarity NPD4197 Approved
0.6387 Remote Similarity NPD7492 Approved
0.6383 Remote Similarity NPD6929 Approved
0.6374 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7750 Discontinued
0.6364 Remote Similarity NPD5128 Approved
0.6364 Remote Similarity NPD7524 Approved
0.6333 Remote Similarity NPD6336 Discontinued
0.6333 Remote Similarity NPD5777 Approved

Structure

External Identifiers

PubChem CID   23427951;24943516
ChEMBL   CHEMBL436059
ZINC  

Physicochemical Properties

Molecular Weight:  618.25
ALogP:  -0.4067
MLogP:  3.33
XLogP:  4.49
# Rotatable Bonds:  19
Polar Surface Area:  175.92
# H-Bond Aceptor:  10
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  41

Download Data

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Similar NPs/Drugs