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
- 9789
- Core Entity Id
- 14048
- Source Entity Count
- 1
- Preferred Name
- Agavasaponin h
- Name En
- Pubchem Id
- 3041805
- Smiles Canonical
- CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)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)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C68H112O37
- Molecular Weight
- 1521.6070
- Inchikey
- UUFUBRZQDOOECH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C68H112O37/c1-22(20-91-59-49(85)45(81)42(78)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-62-51(87)46(82)54(35(18-71)98-62)100-63-52(88)47(83)55(36(19-72)99-63)101-65-58(57(43(79)34(17-70)97-65)103-60-48(84)41(77)31(73)21-92-60)104-64-53(89)56(40(76)25(4)94-64)102-61-50(86)44(80)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3
- Isomeric Smiles
- CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)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)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -8.6091
- Num H Donors
- 21
- Num H Acceptors
- 37
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agavasaponin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agavasaponin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Agavasaponin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agavasaponin h
Role
preferred
Source
itcmdb_public
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
Agavoside H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agavoside H
Role
alias
Source
HERB_v2
Preferred
No
Name
Furostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-26-(beta-D-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-26-(beta-D-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
番麻FAN MAAmerican AgaveAgavoside HFurostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-26-(beta-D-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014833
Npass
NPC85170
Tcmid
713
Pub Chem
3041805
Tcmbank
TCMBANKIN040659
Etcm Ingredient
Agavasaponin H
Itcmdb Generated
ITX-INGREDIENT-1414EB42E422
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C68H112O37/c1-22(20-91-59-49(85)45(81)42(78)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-62-51(87)46(82)54(35(18-71)98-62)100-63-52(88)47(83)55(36(19-72)99-63)101-65-58(57(43(79)34(17-70)97-65)103-60-48(84)41(77)31(73)21-92-60)104-64-53(89)56(40(76)25(4)94-64)102-61-50(86)44(80)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3
Mol Wt
1521.607000000001
Mol Log P
-8.609100000000055
In Ch Ikey
UUFUBRZQDOOECH-UHFFFAOYSA-N
Tcm Name
番麻
Tcm Name2
FAN MA
Mol2 Path
/TCM_database/2007_3d_all/00713.mol2
Reference
2503
Num Hdonors
21
Tcm Name En
American Agave
Drug Likeness
0.045
Num Hacceptors
37
Isomeric Smiles
CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)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)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)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)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
Agavoside HFurostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-26-(beta-D-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25R)-
Molecular Weight
1520.690
Molecular Weight
1521.6 g/mol
Molecular Formula
C68H112O37
Molecular Formula
C68H112O37
Num Rotatable Bonds
22
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.045