ITCMDBv1
IngredientID 15481

Cthd0233276-21

C45H74O18

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Reference: 1Target: 4Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15481
Core Entity Id
20375
Source Entity Count
1
Preferred Name
Cthd0233276-21
Name En
Pubchem Id
101672281
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(C([H])([H])[H])=C(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])O7
Molecular Formula
C45H74O18
Molecular Weight
903.0690
Inchikey
FLKZJQKVEIOPTI-LOKFHRJVSA-N
Inchi
InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22-,23+,24-,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1
Isomeric Smiles
CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(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)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Cas Id
142759-74-8
Ob Score
Mol Logp
-0.8299
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
13
Drug Likeness
0.0770
Polar Surface Area
287.0000
Molecular Volume
611.0000
Alogp
0.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Timosaponin B Iii_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anemarrhenasaponin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anemarrhenasaponin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CTHD0233276-21
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CTHD0233276-21
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cthd0233276-21
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cthd0233276-21
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cthd0233276-21
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macrostemonoside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macrostemonoside F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macrostemonoside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macrostemonoside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macrostemonoside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Timosaponin B III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Timosaponin B III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Timosaponin B III_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Timosaponin B Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Timosaponin B Iii_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Timosaponin b iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Timosaponin b iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Timosaponin b iii_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Timosaponin b iii_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anemarrhenasaponin iv
Role
preferred
Source
TCMBank
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
薤白;知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE BAI;ZHI MU
Role
TCM_name2
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
Longstamen Onion ;Common Anemarrhena
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(4S,8S,9S,13S)-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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-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-[(2R)-4-[(4S,8S,9S,13S)-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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-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,8S,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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-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,8S,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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
139051-27-7
Role
alias
Source
HERB_v2
Preferred
No
Name
139051-27-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
142759-74-8
Role
alias
Source
HERB_v2
Preferred
No
Name
142759-74-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
151215-11-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
151215-11-1
Role
alias
Source
HERB_v2
Preferred
No
Name
26-O-Glucopyranosyl-5alpha-furost-20(22)-ene-3,26-diol-3-O-glucopyranosyl-1-2-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
26-O-Glucopyranosyl-5alpha-furost-20(22)-ene-3,26-diol-3-O-glucopyranosyl-1-2-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514504
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514504
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anemarsaponin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anemarsaponin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Anemarsaponin BIII
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anemarsaponin BIII
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL500730
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500730
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6806
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6806
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-31685
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31685
Role
alias
Source
HERB_v2
Preferred
No
Name
Timosaponin B III
Role
alias
Source
HERB_v2
Preferred
No
Name
Timosaponin B III
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,5beta,25R)-26-(beta-D-glucopyranosyloxy)furost-20(22)-en-3-yl 2-O-beta-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,5beta,25R)-26-(beta-D-glucopyranosyloxy)furost-20(22)-en-3-yl 2-O-beta-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
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 Iii_QtAnemarrhenasaponin ivMacrostemonoside FTimosaponin B III知母薤白;知母XIE BAI;ZHI MUZHI MUAnemarrhena asphodeloidesCommon AnemarrhenaLongstamen Onion ;Common Anemarrhena(2R,3R,4S,5S,6R)-2-[(2R)-4-[(4S,8S,9S,13S)-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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol139051-27-7142759-74-8151215-11-126-O-Glucopyranosyl-5alpha-furost-20(22)-ene-3,26-diol-3-O-glucopyranosyl-1-2-galactosideAKOS037514504Anemarsaponin BAnemarsaponin BIIICHEMBL500730HY-N6806MS-31685beta-D-Galactopyranoside, (3beta,5beta,25R)-26-(beta-D-glucopyranosyloxy)furost-20(22)-en-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
142759-74-8151215-11-1
Herb
HBIN016057HBIN021813HBIN034148HBIN046440HBIN046441HBIN046442
Npass
NPC128123NPC230549NPC300089
Tcmid
1332440112401474297
Tcmsp
MOL004513MOL004514MOL007641
Sym Map
SMIT00708SMIT06427SMIT06428SMIT14805
Tcm Id
6799
Pub Chem
10167228119252344575944
Tcmbank
TCMBANKIN008034TCMBANKIN017480TCMBANKIN022648TCMBANKIN026445TCMBANKIN035121TCMBANKIN056424TCMBANKIN059764
Etcm Ingredient
CTHD0233276-21Macrostemonoside FTimosaponin B IIItimosaponin BIII
Itcmdb Generated
ITX-INGREDIENT-06E23967E517ITX-INGREDIENT-0866BC955DBCITX-INGREDIENT-2E7199327A08ITX-INGREDIENT-3A38747E4D54ITX-INGREDIENT-56A1DC1BAEE1ITX-INGREDIENT-5E8A75E7FE4CITX-INGREDIENT-69F462631E5CITX-INGREDIENT-B43FDBC696F1ITX-INGREDIENT-ECC9C8CA1C26ITX-INGREDIENT-ED2C6E8C21CD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
0
In Ch I
InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22-,23+,24-,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21?,22?,23?,24?,25?,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-43,46-56H,2,5-18H2,1,3-4H3/t19-,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
903.0690000000003903.0690000000006
Cas Id
142759-74-8
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(C([H])([H])[H])=C(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])O7CC(CCC1C(=C)C2C(O1)CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)COC8C(C(C(C(O8)CO)O)O)OCC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O[C@]1([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)C([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(=C(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C @]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)O5)C([H])([H])[H])[C@@]5([H])C6([H])[H])[C@]67[H])[C@@]7([H])C([H])([H])C8([H])[H])[C@]8([H])C1([H])[H]
37 Flag
37
C Count
45
Mol Log P
-0.8298999999999919-1.179099999999992
N Count
0
O Count
18
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
FLKZJQKVEIOPTI-LOKFHRJVSA-NROHLIYKWVMBBFX-SBLTYFQLSA-NROHLIYKWVMBBFX-XNZAAYBPSA-N
Ob Score
17.852539; 3.105375;7.5027593.1053.1053746263.10537535.25935.2590007435.2590017.5027590617.503
Suppress
0
Tcm Name
知母薤白;知母
Tcm Name2
XIE BAI;ZHI MUZHI MU
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/timosaponin BIII.mol2/TCM_database/2003_3d_all/5092.mol2/TCM_database/2007_3d_all/04298.mol2
Reference
2165273916
Num Hdonors
11
Tcm Name En
Anemarrhena asphodeloidesCommon AnemarrhenaLongstamen Onion ;Common Anemarrhena
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Num H Donors
11
Drug Likeness
0.0770.101
Num Hacceptors
18
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Isomeric Smiles
CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(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)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OCC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[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)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC[C@@H](CCC1C(=C)[C@H]2[C@@H](O1)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)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Molecule Weight
416.71903.19
Num H Acceptors
18
Canonical Smiles
CC(CCC1C(=C)C2C(O1)CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)COC8C(C(C(C(O8)CO)O)O)OCC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O
Molecular Weight
902.490
Molecular Volume
611
Molecular Weight
903903.06
Molecule Formula
C45H74O18
Molecular Formula
C45H74O18
Molecular Formula
C45H74O18
Molecular Formula
C45H74O18
Num Rotatable Bonds
13
Num Rotatable Bonds
13
Molecular Polar Surface Area
287
Fda Maximum Daily Dose (Fdamdd)
0.0170.0230.0240.092
Quantitative Estimate Of Drug Likeness（Qed）
0.101