Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35272
- Core Entity Id
- 42390
- Source Entity Count
- 1
- Preferred Name
- Timosaponin
- Name En
- Pubchem Id
- 123134749
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])O[C@@]2( [H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)C([H])([H])[H])O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@]1([H])O[C@]7 ([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7
- Molecular Formula
- C45H76O19
- Molecular Weight
- 921.0840
- Inchikey
- SORUXVRKWOHYEO-GBRHPWPWSA-N
- Inchi
- InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- 13.8740
- Mol Logp
- -1.7792
- Num H Donors
- 12
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0910
- Polar Surface Area
- 307.0000
- Molecular Volume
- 624.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Timosaponin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Timosaponin B Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Timosaponin Bii_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(25S)-26-O-beta-D-Glucopyranosyl-22-hydroxy-5beta-furostane-3beta,26-diol3-O-beta-D-glucopyranosyl-(1-2)-O-beta-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25s)-26-o-beta-d-glucopyranosyl-22-hydroxy-5beta-furostane-3beta,26-diol 3-o-beta-d-glucopy-ranosyl-(1→2)-o-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(25s)-26-o-beta-d-glucopyranosyl-22-hydroxy-5beta-furostane-3beta,26-diol3-o-beta-d-glucopyranosyl-(1-2)-o-beta-d-galactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(25s)-26-o-beta-d-glucopyranosyl-22-hydroxy-5beta-furostane-3beta,26-diol3-o-beta-d-glucopyranosyl-(1-2)-o-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furostane-3,22,26-triol; (3beta,5beta,22ξ,25s)-form,3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-galactopyranoside],26-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Furostane-3,22,26-triol; (3beta,5beta,22ξ,25s)-form,3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-galactopyranoside],26-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Timosaponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Timosaponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Timosaponin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Timosaponin BII_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Timosaponin Bii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Timosaponin Bii_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Timosaponin bii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Timosaponin bii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Timosaponin bii_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Timosaponin bii_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
timosaponin B II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
timosaponin BII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Anemarrhena
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-((2S)-4-((1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosan-6-yl)-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
136656-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
136656-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184112
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184112
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1958309
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1958309
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454275
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454275
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0009849
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0009849
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0812
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0812
Role
alias
Source
HERB_v2
Preferred
No
Name
Prototimosaponin A III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prototimosaponin AIII
Role
alias
Source
HERB_v2
Preferred
No
Name
Timosaponin B II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Timosaponin B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Timosaponin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
Timosaponin Bii
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-beta-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-beta-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Timosaponin B IiTimosaponin Bii_Qt(25S)-26-O-beta-D-Glucopyranosyl-22-hydroxy-5beta-furostane-3beta,26-diol3-O-beta-D-glucopyranosyl-(1-2)-O-beta-D-galactopyranoside(25s)-26-o-beta-d-glucopyranosyl-22-hydroxy-5beta-furostane-3beta,26-diol 3-o-beta-d-glucopy-ranosyl-(1→2)-o-beta-d-galactopyranosideFurostane-3,22,26-triol; (3beta,5beta,22ξ,25s)-form,3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-galactopyranoside],26-o-beta-d-glucopyranosideTimosaponin Bii知母ZHI MUAnemarrhena asphodeloidesCommon Anemarrhena(2R,3R,4S,5S,6R)-2-((2S)-4-((1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosan-6-yl)-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol136656-07-0CHEBI:184112CHEMBL1958309CHEMBL454275CS-0009849HY-N0812Prototimosaponin A IIIPrototimosaponin AIIITimosaponin B2beta-D-Galactopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-beta-D-glucopyranosyl-2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
136656-07-0
Herb
HBIN004776HBIN004777HBIN026928HBIN046426HBIN046439HBIN046443
Npass
NPC217205NPC291203
Tcmid
2568133083330848669
Tcmsp
MOL004515MOL004516
Sym Map
SMIT06429SMIT06430SMIT15624SMIT27163SMIT27173
Tcm Id
4235
Pub Chem
1231347491249286731377016521461570234419123444575945448304353486384
Tcmbank
TCMBANKIN016796TCMBANKIN018662TCMBANKIN019500TCMBANKIN060357
Etcm Ingredient
(25S)-26-O--beta-D-Glucopyranosyl-22-hydroxy-5-beta-furostane-3-beta,26-diol 3-O--beta-D-glucopyranosyl-(1->2)-O--beta-D-galactopyranoside(25S)-26-O-beta-D-Glucopyranosyl-22-hydroxy-5beta-furostane-3beta,26-diol3-O-beta-D-glucopyranosyl-(1-2)-O-beta-D-galactopyranosideTimosaponin BIItimosaponin B II
Itcmdb Generated
ITX-INGREDIENT-0ACD755FDEC5ITX-INGREDIENT-742FD20FF9FEITX-INGREDIENT-7921B3BC5C43ITX-INGREDIENT-8269FCAE19F2ITX-INGREDIENT-A7EDA90BEB8CITX-INGREDIENT-C2803E82AA35ITX-INGREDIENT-DA2C741F4B92ITX-INGREDIENT-E5AA5E92622C
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Metabolic ingredientsOther ingredients
Alog P
-1
In Ch I
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1
Mol Wt
921.0840000000003
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])O[C@@]2(
[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)C([H])([H])[H])O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@]1([H])O[C@]7
([H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(
[H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@@]1([H])O[C@@]7(
[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
37 Flag
37
C Count
45
Mol Log P
-1.779199999999988
N Count
0
O Count
19
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
SORUXVRKWOHYEO-FRUGGTEYSA-NSORUXVRKWOHYEO-GBQVBLGLSA-NSORUXVRKWOHYEO-UJDJZYEZSA-N
Ob Score
13.87413.8742654725.2539897625.2539925.254
Suppress
0
Tcm Name
知母
Tcm Name2
ZHI MU
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/timosaponin BII.mol2/TCM_database/2003_3d_all/3438.mol2
Reference
2
Num Hdonors
12
Tcm Name En
Anemarrhena asphodeloidesCommon Anemarrhena
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Num H Donors
12
Drug Likeness
0.091
Num Hacceptors
19
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Molecule Weight
434.73921.21
Num H Acceptors
19
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Molecular Weight
920.500
Molecular Volume
624
Molecular Weight
921921.07
Molecule Formula
C45H76O19
Molecular Formula
C45H76O19
Molecular Formula
C45H76O19
Molecular Formula
C45H76O19
Num Rotatable Bonds
13
Num Rotatable Bonds
13
Molecular Polar Surface Area
307
Fda Maximum Daily Dose (Fdamdd)
0.0060.0070.018
Quantitative Estimate Of Drug Likeness（Qed）
0.091