Natural Product: NPC77099

Natural Product ID:  NPC77099
Common Name:   3Alpha-Acetoxyurs-12-En-27-Oic Acid
IUPAC Name:   (1S,2R,4aR,6aR,6aR,6bR,8aR,10R,12aR,14bR)-10-acetyloxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Synonyms:  
Molecular Formula:   C32H50O4
Standard InCHIKey:  ZRCFPJAOYIOKMF-JXTAAYRQSA-N
Standard InCHI:  InChI=1S/C32H50O4/c1-19-11-14-29(6)17-18-32(27(34)35)22(26(29)20(19)2)9-10-24-30(7)15-13-25(36-21(3)33)28(4,5)23(30)12-16-31(24,32)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25-,26+,29-,30+,31-,32-/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C(=O)O)C)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
NPO6947 Astilbe chinensis Species Saxifragaceae Eukaryota Rhizomes PMID[19585998]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens IC50 > 10000 nM 10514329
NPT65 Cell Line HepG2 Homo sapiens IC50 > 10000 nM 25556102
NPT116 Cell Line HL-60 Homo sapiens IC50 = 3900 nM 17210775
NPT788 Cell Line SNU1 Homo sapiens IC50 > 10000 nM 12088420
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 16792412

  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 NPC77099 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
1.0 High Similarity NPC285184
1.0 High Similarity NPC60755
1.0 High Similarity NPC470590
0.9882 High Similarity NPC120840
0.9882 High Similarity NPC474728
0.9882 High Similarity NPC113989
0.9765 High Similarity NPC30522
0.9659 High Similarity NPC195715
0.9655 High Similarity NPC86368
0.9551 High Similarity NPC327179
0.9545 High Similarity NPC296164
0.9545 High Similarity NPC78580
0.9545 High Similarity NPC23621
0.9545 High Similarity NPC184006
0.9545 High Similarity NPC74751
0.9535 High Similarity NPC274330
0.9535 High Similarity NPC470588
0.9535 High Similarity NPC143232
0.9535 High Similarity NPC198664
0.9529 High Similarity NPC46912
0.9529 High Similarity NPC162107
0.9444 High Similarity NPC158347
0.9438 High Similarity NPC474727
0.9438 High Similarity NPC23241
0.9425 High Similarity NPC470589
0.9425 High Similarity NPC111110
0.9425 High Similarity NPC126369
0.9419 High Similarity NPC246708
0.9419 High Similarity NPC470629
0.9419 High Similarity NPC290690
0.9419 High Similarity NPC182797
0.9419 High Similarity NPC17733
0.9419 High Similarity NPC40552
0.9419 High Similarity NPC474512
0.9419 High Similarity NPC181225
0.9419 High Similarity NPC473242
0.9419 High Similarity NPC52169
0.9412 High Similarity NPC91525
0.9412 High Similarity NPC10005
0.9412 High Similarity NPC329943
0.9412 High Similarity NPC9892
0.9341 High Similarity NPC58942
0.9341 High Similarity NPC260149
0.9333 High Similarity NPC230151
0.9318 High Similarity NPC187722
0.931 High Similarity NPC25906
0.931 High Similarity NPC225585
0.931 High Similarity NPC64872
0.931 High Similarity NPC130520
0.931 High Similarity NPC121798
0.931 High Similarity NPC127689
0.931 High Similarity NPC234346
0.931 High Similarity NPC59263
0.931 High Similarity NPC270768
0.931 High Similarity NPC293048
0.931 High Similarity NPC263393
0.931 High Similarity NPC61543
0.931 High Similarity NPC475049
0.931 High Similarity NPC290972
0.9302 High Similarity NPC242468
0.9302 High Similarity NPC171203
0.9302 High Similarity NPC18064
0.9302 High Similarity NPC68160
0.9302 High Similarity NPC293564
0.9302 High Similarity NPC98442
0.9302 High Similarity NPC88716
0.9302 High Similarity NPC142415
0.9302 High Similarity NPC130577
0.9302 High Similarity NPC102683
0.9302 High Similarity NPC51700
0.9302 High Similarity NPC307426
0.9231 High Similarity NPC476878
0.9231 High Similarity NPC476879
0.9231 High Similarity NPC26413
0.9213 High Similarity NPC49776
0.9213 High Similarity NPC214756
0.9213 High Similarity NPC158059
0.9213 High Similarity NPC74855
0.9213 High Similarity NPC307335
0.9213 High Similarity NPC229281
0.9213 High Similarity NPC295643
0.9213 High Similarity NPC136313
0.9213 High Similarity NPC63118
0.9213 High Similarity NPC474436
0.9213 High Similarity NPC118519
0.9213 High Similarity NPC202728
0.9213 High Similarity NPC272075
0.9205 High Similarity NPC120968
0.9205 High Similarity NPC477872
0.9205 High Similarity NPC7260
0.9205 High Similarity NPC227467
0.9205 High Similarity NPC18872
0.9205 High Similarity NPC273621
0.9205 High Similarity NPC290614
0.9205 High Similarity NPC291028
0.9205 High Similarity NPC130278
0.9205 High Similarity NPC210037
0.9195 High Similarity NPC224145
0.9186 High Similarity NPC72638
0.9186 High Similarity NPC325594
0.914 High Similarity NPC233012
0.914 High Similarity NPC54909
0.913 High Similarity NPC471966
0.9111 High Similarity NPC209868
0.9111 High Similarity NPC159365
0.9111 High Similarity NPC114159
0.9111 High Similarity NPC191412
0.9111 High Similarity NPC6818
0.9111 High Similarity NPC91010
0.9101 High Similarity NPC228784
0.9101 High Similarity NPC38754
0.9101 High Similarity NPC233455
0.9101 High Similarity NPC472149
0.9101 High Similarity NPC25299
0.9101 High Similarity NPC282616
0.9101 High Similarity NPC52021
0.9101 High Similarity NPC84319
0.9101 High Similarity NPC145067
0.9101 High Similarity NPC306541
0.9101 High Similarity NPC4036
0.9101 High Similarity NPC65120
0.9101 High Similarity NPC288833
0.9101 High Similarity NPC474525
0.9101 High Similarity NPC158030
0.9101 High Similarity NPC235884
0.9101 High Similarity NPC324341
0.9101 High Similarity NPC71074
0.9101 High Similarity NPC300351
0.9101 High Similarity NPC155120
0.9101 High Similarity NPC105189
0.9101 High Similarity NPC966
0.9091 High Similarity NPC474700
0.9091 High Similarity NPC474972
0.9091 High Similarity NPC95246
0.9091 High Similarity NPC474686
0.9091 High Similarity NPC161751
0.908 High Similarity NPC71507
0.907 High Similarity NPC191965
0.9059 High Similarity NPC200752
0.9059 High Similarity NPC132386
0.9022 High Similarity NPC255589
0.9022 High Similarity NPC259788
0.9011 High Similarity NPC96916
0.9011 High Similarity NPC473240
0.9 High Similarity NPC275809
0.9 High Similarity NPC474806
0.9 High Similarity NPC169343
0.9 High Similarity NPC298554
0.9 High Similarity NPC133579
0.8989 High Similarity NPC471896
0.8989 High Similarity NPC86372
0.8989 High Similarity NPC46441
0.8989 High Similarity NPC172361
0.8989 High Similarity NPC49320
0.8989 High Similarity NPC193750
0.8966 High Similarity NPC73038
0.8966 High Similarity NPC137306
0.8966 High Similarity NPC84121
0.8953 High Similarity NPC312660
0.8941 High Similarity NPC286786
0.8925 High Similarity NPC475876
0.8925 High Similarity NPC164349
0.8913 High Similarity NPC132824
0.8913 High Similarity NPC259733
0.8913 High Similarity NPC173744
0.8913 High Similarity NPC158371
0.8913 High Similarity NPC98874
0.8913 High Similarity NPC62516
0.8913 High Similarity NPC73004
0.8913 High Similarity NPC476327
0.8913 High Similarity NPC157113
0.8913 High Similarity NPC116457
0.8913 High Similarity NPC476318
0.8913 High Similarity NPC207922
0.8913 High Similarity NPC204961
0.8901 High Similarity NPC80365
0.8901 High Similarity NPC474529
0.8901 High Similarity NPC32407
0.8901 High Similarity NPC88116
0.8901 High Similarity NPC231063
0.8901 High Similarity NPC222047
0.8901 High Similarity NPC263548
0.8901 High Similarity NPC87095
0.8901 High Similarity NPC20235
0.8901 High Similarity NPC299996
0.8901 High Similarity NPC474963
0.8901 High Similarity NPC145667
0.8901 High Similarity NPC282395
0.8889 High Similarity NPC26888
0.8889 High Similarity NPC301244
0.8889 High Similarity NPC471588
0.8889 High Similarity NPC6255
0.8889 High Similarity NPC475708
0.8864 High Similarity NPC73064
0.8851 High Similarity NPC133954
0.883 High Similarity NPC475156
0.883 High Similarity NPC473576
0.8824 High Similarity NPC108476
0.8824 High Similarity NPC290495
0.8824 High Similarity NPC195334

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC77099 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
0.9545 High Similarity NPD7748 Approved
0.9231 High Similarity NPD7902 Approved
0.9101 High Similarity NPD7515 Phase 2
0.8901 High Similarity NPD7901 Clinical (unspecified phase)
0.8901 High Similarity NPD7900 Approved
0.8478 Intermediate Similarity NPD8035 Phase 2
0.8478 Intermediate Similarity NPD8034 Phase 2
0.8387 Intermediate Similarity NPD6399 Phase 3
0.8222 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8161 Intermediate Similarity NPD7645 Phase 2
0.7957 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7912 Intermediate Similarity NPD4786 Approved
0.7889 Intermediate Similarity NPD3667 Approved
0.7872 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD7638 Approved
0.7742 Intermediate Similarity NPD3618 Phase 1
0.7742 Intermediate Similarity NPD6684 Approved
0.7742 Intermediate Similarity NPD7334 Approved
0.7742 Intermediate Similarity NPD7521 Approved
0.7742 Intermediate Similarity NPD6409 Approved
0.7742 Intermediate Similarity NPD7146 Approved
0.7742 Intermediate Similarity NPD5330 Approved
0.7708 Intermediate Similarity NPD6411 Approved
0.77 Intermediate Similarity NPD7640 Approved
0.77 Intermediate Similarity NPD7639 Approved
0.7684 Intermediate Similarity NPD5328 Approved
0.767 Intermediate Similarity NPD7128 Approved
0.767 Intermediate Similarity NPD6402 Approved
0.767 Intermediate Similarity NPD5739 Approved
0.767 Intermediate Similarity NPD6675 Approved
0.766 Intermediate Similarity NPD3573 Approved
0.7579 Intermediate Similarity NPD5737 Approved
0.7579 Intermediate Similarity NPD6672 Approved
0.7579 Intermediate Similarity NPD6903 Approved
0.7527 Intermediate Similarity NPD3668 Phase 3
0.7526 Intermediate Similarity NPD6079 Approved
0.7524 Intermediate Similarity NPD6899 Approved
0.7524 Intermediate Similarity NPD6881 Approved
0.7524 Intermediate Similarity NPD7320 Approved
0.75 Intermediate Similarity NPD6083 Phase 2
0.75 Intermediate Similarity NPD6101 Approved
0.75 Intermediate Similarity NPD6084 Phase 2
0.75 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7477 Intermediate Similarity NPD8130 Phase 1
0.7455 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD6373 Approved
0.7453 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD6372 Approved
0.7429 Intermediate Similarity NPD5697 Approved
0.7429 Intermediate Similarity NPD5701 Approved
0.7407 Intermediate Similarity NPD8297 Approved
0.7383 Intermediate Similarity NPD7290 Approved
0.7383 Intermediate Similarity NPD6883 Approved
0.7383 Intermediate Similarity NPD7102 Approved
0.7368 Intermediate Similarity NPD8328 Phase 3
0.7358 Intermediate Similarity NPD6011 Approved
0.734 Intermediate Similarity NPD3665 Phase 1
0.734 Intermediate Similarity NPD3666 Approved
0.734 Intermediate Similarity NPD3133 Approved
0.7315 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD6649 Approved
0.7315 Intermediate Similarity NPD6869 Approved
0.7315 Intermediate Similarity NPD6650 Approved
0.7315 Intermediate Similarity NPD6847 Approved
0.7315 Intermediate Similarity NPD6617 Approved
0.73 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD5695 Phase 3
0.7297 Intermediate Similarity NPD7115 Discovery
0.729 Intermediate Similarity NPD6014 Approved
0.729 Intermediate Similarity NPD6012 Approved
0.729 Intermediate Similarity NPD6013 Approved
0.7283 Intermediate Similarity NPD7525 Registered
0.7283 Intermediate Similarity NPD4695 Discontinued
0.7273 Intermediate Similarity NPD4202 Approved
0.7255 Intermediate Similarity NPD5696 Approved
0.7248 Intermediate Similarity NPD6882 Approved
0.7228 Intermediate Similarity NPD7614 Phase 1
0.7228 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD4697 Phase 3
0.7228 Intermediate Similarity NPD5222 Approved
0.7228 Intermediate Similarity NPD5221 Approved
0.7228 Intermediate Similarity NPD7732 Phase 3
0.7222 Intermediate Similarity NPD6117 Approved
0.7188 Intermediate Similarity NPD6098 Approved
0.717 Intermediate Similarity NPD6008 Approved
0.7157 Intermediate Similarity NPD5173 Approved
0.7157 Intermediate Similarity NPD4755 Approved
0.7143 Intermediate Similarity NPD6673 Approved
0.7143 Intermediate Similarity NPD6116 Phase 1
0.7143 Intermediate Similarity NPD6904 Approved
0.7143 Intermediate Similarity NPD6080 Approved
0.7128 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD7339 Approved
0.7111 Intermediate Similarity NPD6942 Approved
0.71 Intermediate Similarity NPD5779 Approved
0.71 Intermediate Similarity NPD5778 Approved
0.7087 Intermediate Similarity NPD4225 Approved
0.7065 Intermediate Similarity NPD6115 Approved
0.7065 Intermediate Similarity NPD6697 Approved
0.7065 Intermediate Similarity NPD6118 Approved
0.7065 Intermediate Similarity NPD6114 Approved
0.7054 Intermediate Similarity NPD6868 Approved
0.7048 Intermediate Similarity NPD7632 Discontinued
0.7033 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD5286 Approved
0.7019 Intermediate Similarity NPD4700 Approved
0.7019 Intermediate Similarity NPD4696 Approved
0.7019 Intermediate Similarity NPD5285 Approved
0.701 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.697 Remote Similarity NPD4753 Phase 2
0.6952 Remote Similarity NPD5223 Approved
0.6947 Remote Similarity NPD4223 Phase 3
0.6947 Remote Similarity NPD4221 Approved
0.6944 Remote Similarity NPD6412 Phase 2
0.693 Remote Similarity NPD6335 Approved
0.6907 Remote Similarity NPD5329 Approved
0.6907 Remote Similarity NPD1694 Approved
0.6903 Remote Similarity NPD6274 Approved
0.6887 Remote Similarity NPD5211 Phase 2
0.6887 Remote Similarity NPD5225 Approved
0.6887 Remote Similarity NPD5226 Approved
0.6887 Remote Similarity NPD5224 Approved
0.6887 Remote Similarity NPD4633 Approved
0.6875 Remote Similarity NPD8133 Approved
0.6875 Remote Similarity NPD4632 Approved
0.687 Remote Similarity NPD7101 Approved
0.687 Remote Similarity NPD7100 Approved
0.6869 Remote Similarity NPD5208 Approved
0.6863 Remote Similarity NPD6001 Approved
0.6842 Remote Similarity NPD6317 Approved
0.6837 Remote Similarity NPD5279 Phase 3
0.6833 Remote Similarity NPD7736 Approved
0.6832 Remote Similarity NPD5693 Phase 1
0.6832 Remote Similarity NPD6050 Approved
0.6832 Remote Similarity NPD5281 Approved
0.6832 Remote Similarity NPD5284 Approved
0.6822 Remote Similarity NPD4754 Approved
0.6822 Remote Similarity NPD5174 Approved
0.6822 Remote Similarity NPD5175 Approved
0.6818 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6804 Remote Similarity NPD4197 Approved
0.68 Remote Similarity NPD6051 Approved
0.6783 Remote Similarity NPD6314 Approved
0.6783 Remote Similarity NPD6313 Approved
0.6759 Remote Similarity NPD5141 Approved
0.6757 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6752 Remote Similarity NPD6909 Approved
0.6752 Remote Similarity NPD6908 Approved
0.6739 Remote Similarity NPD8039 Approved
0.6737 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5692 Phase 3
0.6727 Remote Similarity NPD6686 Approved
0.6702 Remote Similarity NPD3617 Approved
0.6701 Remote Similarity NPD4788 Approved
0.6697 Remote Similarity NPD4767 Approved
0.6697 Remote Similarity NPD4768 Approved
0.6696 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD4690 Approved
0.6667 Remote Similarity NPD4689 Approved
0.6667 Remote Similarity NPD5205 Approved
0.6667 Remote Similarity NPD6422 Discontinued
0.6667 Remote Similarity NPD4688 Approved
0.6667 Remote Similarity NPD4138 Approved
0.6667 Remote Similarity NPD6319 Approved
0.6667 Remote Similarity NPD5694 Approved
0.6667 Remote Similarity NPD4623 Approved
0.6667 Remote Similarity NPD4519 Discontinued
0.6667 Remote Similarity NPD4693 Phase 3
0.6667 Remote Similarity NPD7637 Suspended
0.6667 Remote Similarity NPD7507 Approved
0.6639 Remote Similarity NPD7604 Phase 2
0.6635 Remote Similarity NPD4629 Approved
0.6635 Remote Similarity NPD5210 Approved
0.6612 Remote Similarity NPD8293 Discontinued
0.661 Remote Similarity NPD8033 Approved
0.661 Remote Similarity NPD5983 Phase 2
0.661 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6593 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6593 Remote Similarity NPD5777 Approved
0.6593 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6583 Remote Similarity NPD7492 Approved
0.6577 Remote Similarity NPD5168 Approved
0.6577 Remote Similarity NPD4729 Approved
0.6577 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6577 Remote Similarity NPD4730 Approved
0.6577 Remote Similarity NPD5128 Approved
0.6569 Remote Similarity NPD5207 Approved
0.6559 Remote Similarity NPD8264 Approved
0.6556 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6556 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6531 Remote Similarity NPD7154 Phase 3
0.6531 Remote Similarity NPD5362 Discontinued
0.6529 Remote Similarity NPD6336 Discontinued
0.6529 Remote Similarity NPD6616 Approved
0.6526 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6525 Remote Similarity NPD8377 Approved
0.6525 Remote Similarity NPD6059 Approved
0.6525 Remote Similarity NPD6054 Approved
0.6525 Remote Similarity NPD8294 Approved

Structure

External Identifiers

PubChem CID   45270728
ChEMBL   CHEMBL549628
ZINC  

Physicochemical Properties

Molecular Weight:  498.37
ALogP:  1.8629
MLogP:  4.54
XLogP:  10.511
# Rotatable Bonds:  12
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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