ITCMDBv1
IngredientID 9792

Agave americana glycoside 1

C55H90O26

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Relationship Network

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

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9792
Core Entity Id
14052
Source Entity Count
1
Preferred Name
Agave americana glycoside 1
Name En
Pubchem Id
21625854
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C55H90O26
Molecular Weight
1167.2990
Inchikey
ODSMITPDIJBXCT-YIQUGDJXSA-N
Inchi
InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)44(33(17-58)76-50)77-52-47(46(38(64)32(16-57)75-52)79-49-41(67)36(62)29(60)20-71-49)80-51-43(69)45(37(63)31(15-56)74-51)78-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54+,55-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
-3.8070
Num H Donors
14
Num H Acceptors
26
Num Rotatable Bonds
13
Drug Likeness
0.0790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Agave americana Glycoside 1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agave americana glycoside 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agave americana glycoside 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agave americana glycoside 1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL499720
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499720
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL499720

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014836
Npass
NPC232037
Tcmid
716
Pub Chem
21625854
Tcmbank
TCMBANKIN042354
Etcm Ingredient
Agave americana Glycoside 1
Itcmdb Generated
ITX-INGREDIENT-2E18695C04CB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)44(33(17-58)76-50)77-52-47(46(38(64)32(16-57)75-52)79-49-41(67)36(62)29(60)20-71-49)80-51-43(69)45(37(63)31(15-56)74-51)78-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54+,55-/m1/s1
Mol Wt
1167.299000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
-3.80699999999999
In Ch Ikey
ODSMITPDIJBXCT-YIQUGDJXSA-N
Mol2 Path
/TCM_database/2007_3d_all/00716.mol2
Reference
2503
Num Hdonors
14
Drug Likeness
0.079
Num Hacceptors
26
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1
Herb Alias Names
CHEMBL499720
Molecular Weight
1166.570
Molecular Formula
C55H90O26
Molecular Formula
C55H90O26
Molecular Formula
C55H90O26
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.079