Natural Product: NPC111110

Natural Product ID:  NPC111110
Common Name:   3Beta,24-Dihydroxyolean-12-En-27-Oic Acid
IUPAC Name:   (4aR,6aR,6aR,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
Synonyms:  
Molecular Formula:   C30H48O4
Standard InCHIKey:  HQGWITLOHQUPBL-LMZUXBMISA-N
Standard InCHI:  InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1
Canonical SMILES:  OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)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 11087575
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 17512741
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM 17512741
NPT788 Cell Line SNU1 Homo sapiens IC50 > 10000 nM 17512741
NPT65 Cell Line HepG2 Homo sapiens IC50 > 10000 nM 17512741

  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 NPC111110 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 NPC470589
1.0 High Similarity NPC126369
0.9881 High Similarity NPC198664
0.9881 High Similarity NPC61543
0.9881 High Similarity NPC127689
0.9881 High Similarity NPC293048
0.9881 High Similarity NPC225585
0.9881 High Similarity NPC59263
0.9881 High Similarity NPC270768
0.9881 High Similarity NPC143232
0.9881 High Similarity NPC121798
0.9881 High Similarity NPC274330
0.9881 High Similarity NPC263393
0.9881 High Similarity NPC130520
0.9881 High Similarity NPC234346
0.9767 High Similarity NPC229281
0.9765 High Similarity NPC130278
0.9762 High Similarity NPC290690
0.9762 High Similarity NPC473242
0.9762 High Similarity NPC17733
0.9762 High Similarity NPC181225
0.9762 High Similarity NPC52169
0.9762 High Similarity NPC474512
0.9762 High Similarity NPC470629
0.9762 High Similarity NPC182797
0.9655 High Similarity NPC191412
0.9655 High Similarity NPC114159
0.9655 High Similarity NPC159365
0.9655 High Similarity NPC6818
0.9651 High Similarity NPC324341
0.9651 High Similarity NPC282616
0.9651 High Similarity NPC288833
0.9651 High Similarity NPC966
0.9651 High Similarity NPC187722
0.9651 High Similarity NPC155120
0.9651 High Similarity NPC228784
0.9647 High Similarity NPC64872
0.9647 High Similarity NPC470588
0.9647 High Similarity NPC25906
0.9647 High Similarity NPC290972
0.9643 High Similarity NPC242468
0.9643 High Similarity NPC171203
0.9643 High Similarity NPC51700
0.9643 High Similarity NPC88716
0.9643 High Similarity NPC142415
0.9643 High Similarity NPC102683
0.9643 High Similarity NPC68160
0.9643 High Similarity NPC18064
0.9643 High Similarity NPC293564
0.9643 High Similarity NPC98442
0.9643 High Similarity NPC307426
0.9643 High Similarity NPC130577
0.954 High Similarity NPC118519
0.954 High Similarity NPC202728
0.954 High Similarity NPC158059
0.954 High Similarity NPC86368
0.9535 High Similarity NPC290614
0.9535 High Similarity NPC291028
0.9535 High Similarity NPC210037
0.9535 High Similarity NPC477872
0.9535 High Similarity NPC86372
0.9535 High Similarity NPC120968
0.9535 High Similarity NPC474728
0.9535 High Similarity NPC7260
0.9535 High Similarity NPC172361
0.9535 High Similarity NPC273621
0.9535 High Similarity NPC227467
0.9535 High Similarity NPC18872
0.9529 High Similarity NPC40552
0.9529 High Similarity NPC246708
0.9524 High Similarity NPC72638
0.9438 High Similarity NPC132824
0.9438 High Similarity NPC116457
0.9438 High Similarity NPC204961
0.9438 High Similarity NPC476327
0.9438 High Similarity NPC73004
0.9438 High Similarity NPC173744
0.9438 High Similarity NPC476318
0.9432 High Similarity NPC20235
0.9432 High Similarity NPC222047
0.9432 High Similarity NPC32407
0.9432 High Similarity NPC231063
0.9432 High Similarity NPC145667
0.9432 High Similarity NPC209868
0.9432 High Similarity NPC80365
0.9432 High Similarity NPC282395
0.9432 High Similarity NPC88116
0.9432 High Similarity NPC263548
0.9432 High Similarity NPC299996
0.9425 High Similarity NPC84319
0.9425 High Similarity NPC6255
0.9425 High Similarity NPC285184
0.9425 High Similarity NPC158030
0.9425 High Similarity NPC25299
0.9425 High Similarity NPC233455
0.9425 High Similarity NPC60755
0.9425 High Similarity NPC4036
0.9425 High Similarity NPC306541
0.9425 High Similarity NPC105189
0.9425 High Similarity NPC472149
0.9425 High Similarity NPC474525
0.9425 High Similarity NPC65120
0.9425 High Similarity NPC470590
0.9425 High Similarity NPC235884
0.9425 High Similarity NPC52021
0.9425 High Similarity NPC475708
0.9425 High Similarity NPC38754
0.9425 High Similarity NPC471588
0.9425 High Similarity NPC145067
0.9425 High Similarity NPC71074
0.9425 High Similarity NPC300351
0.9425 High Similarity NPC77099
0.9419 High Similarity NPC474686
0.9419 High Similarity NPC474972
0.9419 High Similarity NPC95246
0.9419 High Similarity NPC161751
0.9412 High Similarity NPC71507
0.9333 High Similarity NPC247139
0.9333 High Similarity NPC9613
0.9326 High Similarity NPC148523
0.9326 High Similarity NPC195715
0.9326 High Similarity NPC96916
0.9326 High Similarity NPC32118
0.9326 High Similarity NPC473240
0.9318 High Similarity NPC275809
0.9318 High Similarity NPC74855
0.9318 High Similarity NPC307335
0.9318 High Similarity NPC133579
0.9318 High Similarity NPC474806
0.9318 High Similarity NPC295643
0.9318 High Similarity NPC272075
0.9318 High Similarity NPC118490
0.9318 High Similarity NPC298554
0.9318 High Similarity NPC214756
0.9318 High Similarity NPC136313
0.931 High Similarity NPC113989
0.931 High Similarity NPC46441
0.931 High Similarity NPC120840
0.931 High Similarity NPC49320
0.931 High Similarity NPC193750
0.9294 High Similarity NPC213412
0.9231 High Similarity NPC29765
0.9231 High Similarity NPC271614
0.9231 High Similarity NPC111214
0.9231 High Similarity NPC174663
0.9222 High Similarity NPC327179
0.9222 High Similarity NPC25848
0.9222 High Similarity NPC305464
0.9222 High Similarity NPC201657
0.9222 High Similarity NPC62516
0.9222 High Similarity NPC259733
0.9222 High Similarity NPC157113
0.9222 High Similarity NPC98874
0.9222 High Similarity NPC19376
0.9222 High Similarity NPC158371
0.9222 High Similarity NPC207922
0.9222 High Similarity NPC307282
0.9213 High Similarity NPC184006
0.9213 High Similarity NPC78580
0.9213 High Similarity NPC23621
0.9213 High Similarity NPC91010
0.9213 High Similarity NPC87095
0.9213 High Similarity NPC474529
0.9205 High Similarity NPC301244
0.9195 High Similarity NPC30522
0.9186 High Similarity NPC73064
0.9176 High Similarity NPC133954
0.913 High Similarity NPC35239
0.9121 High Similarity NPC43686
0.9121 High Similarity NPC189880
0.9121 High Similarity NPC476878
0.9121 High Similarity NPC261935
0.9121 High Similarity NPC259788
0.9121 High Similarity NPC476879
0.9121 High Similarity NPC106112
0.9121 High Similarity NPC255589
0.9121 High Similarity NPC187933
0.9121 High Similarity NPC158347
0.9111 High Similarity NPC23241
0.9111 High Similarity NPC474727
0.9111 High Similarity NPC198245
0.9111 High Similarity NPC139570
0.9111 High Similarity NPC83693
0.9101 High Similarity NPC63118
0.9101 High Similarity NPC474436
0.9101 High Similarity NPC49776
0.908 High Similarity NPC474511
0.908 High Similarity NPC1753
0.907 High Similarity NPC95594
0.907 High Similarity NPC73038
0.907 High Similarity NPC56588
0.907 High Similarity NPC74363
0.907 High Similarity NPC477579
0.907 High Similarity NPC235341
0.907 High Similarity NPC475862
0.9059 High Similarity NPC180834
0.9059 High Similarity NPC171789
0.9032 High Similarity NPC118964
0.9032 High Similarity NPC256247
0.9022 High Similarity NPC164349

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC111110 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
0.9425 High Similarity NPD7515 Phase 2
0.9 High Similarity NPD7748 Approved
0.871 High Similarity NPD7902 Approved
0.8523 High Similarity NPD7520 Clinical (unspecified phase)
0.8471 Intermediate Similarity NPD7645 Phase 2
0.8387 Intermediate Similarity NPD7900 Approved
0.8387 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8202 Intermediate Similarity NPD4786 Approved
0.8182 Intermediate Similarity NPD3667 Approved
0.8085 Intermediate Similarity NPD6399 Phase 3
0.8022 Intermediate Similarity NPD3618 Phase 1
0.7979 Intermediate Similarity NPD8035 Phase 2
0.7979 Intermediate Similarity NPD8034 Phase 2
0.7957 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7957 Intermediate Similarity NPD5328 Approved
0.7789 Intermediate Similarity NPD6411 Approved
0.7789 Intermediate Similarity NPD6079 Approved
0.7745 Intermediate Similarity NPD6675 Approved
0.7745 Intermediate Similarity NPD5739 Approved
0.7745 Intermediate Similarity NPD7128 Approved
0.7745 Intermediate Similarity NPD6402 Approved
0.7677 Intermediate Similarity NPD7638 Approved
0.766 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7609 Intermediate Similarity NPD3665 Phase 1
0.7609 Intermediate Similarity NPD3668 Phase 3
0.7609 Intermediate Similarity NPD3133 Approved
0.7609 Intermediate Similarity NPD3666 Approved
0.76 Intermediate Similarity NPD7640 Approved
0.76 Intermediate Similarity NPD7639 Approved
0.7596 Intermediate Similarity NPD6881 Approved
0.7596 Intermediate Similarity NPD7320 Approved
0.7596 Intermediate Similarity NPD6899 Approved
0.7579 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7579 Intermediate Similarity NPD6101 Approved
0.7576 Intermediate Similarity NPD6084 Phase 2
0.7576 Intermediate Similarity NPD4755 Approved
0.7576 Intermediate Similarity NPD6083 Phase 2
0.7556 Intermediate Similarity NPD7525 Registered
0.7526 Intermediate Similarity NPD4202 Approved
0.7524 Intermediate Similarity NPD6372 Approved
0.7524 Intermediate Similarity NPD6373 Approved
0.75 Intermediate Similarity NPD5701 Approved
0.75 Intermediate Similarity NPD6117 Approved
0.75 Intermediate Similarity NPD5697 Approved
0.7475 Intermediate Similarity NPD5221 Approved
0.7475 Intermediate Similarity NPD5222 Approved
0.7475 Intermediate Similarity NPD4697 Phase 3
0.7475 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD7102 Approved
0.7453 Intermediate Similarity NPD6883 Approved
0.7453 Intermediate Similarity NPD7290 Approved
0.7447 Intermediate Similarity NPD6684 Approved
0.7447 Intermediate Similarity NPD7334 Approved
0.7447 Intermediate Similarity NPD7146 Approved
0.7447 Intermediate Similarity NPD6409 Approved
0.7447 Intermediate Similarity NPD5330 Approved
0.7447 Intermediate Similarity NPD7521 Approved
0.7426 Intermediate Similarity NPD4696 Approved
0.7426 Intermediate Similarity NPD4700 Approved
0.7426 Intermediate Similarity NPD5285 Approved
0.7426 Intermediate Similarity NPD5286 Approved
0.7416 Intermediate Similarity NPD6116 Phase 1
0.74 Intermediate Similarity NPD5173 Approved
0.7396 Intermediate Similarity NPD4753 Phase 2
0.7386 Intermediate Similarity NPD7339 Approved
0.7386 Intermediate Similarity NPD6942 Approved
0.7383 Intermediate Similarity NPD6847 Approved
0.7383 Intermediate Similarity NPD6617 Approved
0.7383 Intermediate Similarity NPD6869 Approved
0.7383 Intermediate Similarity NPD6650 Approved
0.7383 Intermediate Similarity NPD8130 Phase 1
0.7383 Intermediate Similarity NPD6649 Approved
0.7368 Intermediate Similarity NPD3573 Approved
0.7364 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD7115 Discovery
0.7363 Intermediate Similarity NPD4695 Discontinued
0.7358 Intermediate Similarity NPD6012 Approved
0.7358 Intermediate Similarity NPD6014 Approved
0.7358 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD6013 Approved
0.7333 Intermediate Similarity NPD6114 Approved
0.7333 Intermediate Similarity NPD6697 Approved
0.7333 Intermediate Similarity NPD6115 Approved
0.7333 Intermediate Similarity NPD6118 Approved
0.7315 Intermediate Similarity NPD8297 Approved
0.7315 Intermediate Similarity NPD6882 Approved
0.7303 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD7614 Phase 1
0.7292 Intermediate Similarity NPD6672 Approved
0.7292 Intermediate Similarity NPD6903 Approved
0.7292 Intermediate Similarity NPD5737 Approved
0.7282 Intermediate Similarity NPD5225 Approved
0.7282 Intermediate Similarity NPD5211 Phase 2
0.7282 Intermediate Similarity NPD4633 Approved
0.7282 Intermediate Similarity NPD5224 Approved
0.7282 Intermediate Similarity NPD5226 Approved
0.7281 Intermediate Similarity NPD8328 Phase 3
0.7273 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD6011 Approved
0.7222 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD5175 Approved
0.7212 Intermediate Similarity NPD5174 Approved
0.72 Intermediate Similarity NPD5695 Phase 3
0.7184 Intermediate Similarity NPD5223 Approved
0.7172 Intermediate Similarity NPD5778 Approved
0.7172 Intermediate Similarity NPD5779 Approved
0.7157 Intermediate Similarity NPD5696 Approved
0.7157 Intermediate Similarity NPD4225 Approved
0.7143 Intermediate Similarity NPD5141 Approved
0.7083 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD5279 Phase 3
0.7075 Intermediate Similarity NPD4768 Approved
0.7075 Intermediate Similarity NPD4767 Approved
0.7048 Intermediate Similarity NPD4754 Approved
0.703 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD4629 Approved
0.703 Intermediate Similarity NPD5210 Approved
0.7021 Intermediate Similarity NPD4223 Phase 3
0.7021 Intermediate Similarity NPD4221 Approved
0.7009 Intermediate Similarity NPD6412 Phase 2
0.6979 Remote Similarity NPD5329 Approved
0.6964 Remote Similarity NPD6868 Approved
0.6964 Remote Similarity NPD6274 Approved
0.6961 Remote Similarity NPD7732 Phase 3
0.6952 Remote Similarity NPD7632 Discontinued
0.6947 Remote Similarity NPD4788 Approved
0.6944 Remote Similarity NPD5128 Approved
0.6944 Remote Similarity NPD4730 Approved
0.6944 Remote Similarity NPD4729 Approved
0.6937 Remote Similarity NPD4632 Approved
0.693 Remote Similarity NPD7101 Approved
0.693 Remote Similarity NPD7100 Approved
0.6916 Remote Similarity NPD6008 Approved
0.6907 Remote Similarity NPD6098 Approved
0.69 Remote Similarity NPD5281 Approved
0.69 Remote Similarity NPD5284 Approved
0.6881 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4197 Approved
0.6869 Remote Similarity NPD6673 Approved
0.6869 Remote Similarity NPD6904 Approved
0.6869 Remote Similarity NPD6080 Approved
0.6854 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6854 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6335 Approved
0.6818 Remote Similarity NPD5251 Approved
0.6818 Remote Similarity NPD5248 Approved
0.6818 Remote Similarity NPD4634 Approved
0.6818 Remote Similarity NPD5247 Approved
0.6818 Remote Similarity NPD5249 Phase 3
0.6818 Remote Similarity NPD5250 Approved
0.6818 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6818 Remote Similarity NPD3700 Clinical (unspecified phase)
0.681 Remote Similarity NPD6909 Approved
0.681 Remote Similarity NPD6908 Approved
0.6809 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6789 Remote Similarity NPD5168 Approved
0.6789 Remote Similarity NPD6686 Approved
0.6786 Remote Similarity NPD8133 Approved
0.6774 Remote Similarity NPD3617 Approved
0.6774 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6757 Remote Similarity NPD5217 Approved
0.6757 Remote Similarity NPD5216 Approved
0.6757 Remote Similarity NPD5215 Approved
0.6754 Remote Similarity NPD6009 Approved
0.6754 Remote Similarity NPD6317 Approved
0.675 Remote Similarity NPD7736 Approved
0.6735 Remote Similarity NPD4693 Phase 3
0.6735 Remote Similarity NPD4689 Approved
0.6735 Remote Similarity NPD4688 Approved
0.6735 Remote Similarity NPD4138 Approved
0.6735 Remote Similarity NPD4623 Approved
0.6735 Remote Similarity NPD4690 Approved
0.6735 Remote Similarity NPD5205 Approved
0.6735 Remote Similarity NPD4519 Discontinued
0.6733 Remote Similarity NPD7637 Suspended
0.6724 Remote Similarity NPD6319 Approved
0.6723 Remote Similarity NPD7507 Approved
0.6703 Remote Similarity NPD6926 Approved
0.6703 Remote Similarity NPD6924 Approved
0.6696 Remote Similarity NPD6313 Approved
0.6696 Remote Similarity NPD6314 Approved
0.6667 Remote Similarity NPD5169 Approved
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5135 Approved
0.6667 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6639 Remote Similarity NPD7492 Approved
0.6636 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6633 Remote Similarity NPD1694 Approved
0.6632 Remote Similarity NPD5368 Approved
0.663 Remote Similarity NPD3703 Phase 2
0.663 Remote Similarity NPD8264 Approved
0.6607 Remote Similarity NPD5127 Approved
0.6602 Remote Similarity NPD6001 Approved
0.66 Remote Similarity NPD5208 Approved
0.6598 Remote Similarity NPD7154 Phase 3
0.6598 Remote Similarity NPD5362 Discontinued
0.6583 Remote Similarity NPD6616 Approved
0.6581 Remote Similarity NPD6059 Approved
0.6581 Remote Similarity NPD6054 Approved

Structure

External Identifiers

PubChem CID   44236364
ChEMBL   CHEMBL552055
ZINC  

Physicochemical Properties

Molecular Weight:  472.36
ALogP:  1.0391
MLogP:  4.32
XLogP:  9.166
# Rotatable Bonds:  11
Polar Surface Area:  77.76
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  34

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs