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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9788
- Core Entity Id
- 14047
- Source Entity Count
- 1
- Preferred Name
- Agavasaponin e
- Name En
- Pubchem Id
- 24846126
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C62H100O31
- Molecular Weight
- 1341.4510
- Inchikey
- HYUWBRLXQLHDHD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -5.3877
- Num H Donors
- 16
- Num H Acceptors
- 31
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agavasaponin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Agavasaponin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agavasaponin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agavasaponin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
番麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Agave
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16-[5-[5-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16-[5-[5-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
58546-19-3
Role
alias
Source
HERB_v2
Preferred
No
Name
58546-19-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agavesaponin E
Role
alias
Source
HERB_v2
Preferred
No
Name
Agavesaponin E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agaveside E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agaveside E
Role
alias
Source
HERB_v2
Preferred
No
Name
Agavoside E
Role
alias
Source
HERB_v2
Preferred
No
Name
Agavoside E
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001098236
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001098236
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-12-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-xylopyranosyl-(1a2)]-O-I(2)-D-glucopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranosyl)oxy]-, (3I(2),5I+/-,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-12-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-xylopyranosyl-(1a2)]-O-I(2)-D-glucopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranosyl)oxy]-, (3I(2),5I+/-,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
番麻FAN MAAmerican Agave16-[5-[5-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one16-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one58546-19-3Agavesaponin EAgaveside EAgavoside EDTXSID001098236Spirostan-12-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-xylopyranosyl-(1a2)]-O-I(2)-D-glucopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranosyl)oxy]-, (3I(2),5I+/-,25R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014832
Npass
NPC162667
Tcmid
712
Pub Chem
24846126
Tcmbank
TCMBANKIN047151
Etcm Ingredient
Agavasaponin E
Itcmdb Generated
ITX-INGREDIENT-29A44F15C6CC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3
Mol Wt
1341.451000000001
Mol Log P
-5.387700000000001
In Ch Ikey
HYUWBRLXQLHDHD-UHFFFAOYSA-N
Tcm Name
番麻
Tcm Name2
FAN MA
Mol2 Path
/TCM_database/2007_3d_all/00712.mol2
Reference
2503
Num Hdonors
16
Tcm Name En
American Agave
Drug Likeness
0.068
Num Hacceptors
31
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
Herb Alias Names
Agavesaponin EAgaveside EAgavoside E58546-19-316-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one16-[5-[5-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-oneDTXSID001098236Spirostan-12-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-xylopyranosyl-(1a2)]-O-I(2)-D-glucopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranosyl)oxy]-, (3I(2),5I+/-,25R)-
Molecular Weight
1340.620
Molecular Weight
1341.4 g/mol
Molecular Formula
C62H100O31
Molecular Formula
C62H100O31
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.068