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
- 9801
- Core Entity Id
- 14063
- Source Entity Count
- 1
- Preferred Name
- Agavoside a
- Name En
- Pubchem Id
- 441876
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
- Molecular Formula
- C33H52O9
- Molecular Weight
- 592.7700
- Inchikey
- NVCUAFIUMZCPGV-RGIGLGGVSA-N
- Inchi
- InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[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)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 2.7970
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agavoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agavoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agavoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
agavoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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
(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
12-Oxospirostan-3-yl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Oxospirostan-3-yl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
56857-65-9
Role
alias
Source
HERB_v2
Preferred
No
Name
56857-65-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agavosid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Agavosid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2513
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2513
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30972281
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30972281
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8743352
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8743352
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside12-Oxospirostan-3-yl hexopyranoside56857-65-9Agavosid ACHEBI:2513DTXSID30972281SCHEMBL8743352Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014846
Tcmid
727
Pub Chem
441876
Tcmbank
TCMBANKIN016594
Etcm Ingredient
Agavoside A
Itcmdb Generated
ITX-INGREDIENT-56DFDDD63AFD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1
Mol Wt
592.7700000000002
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
Mol Log P
2.797000000000002
In Ch Ikey
NVCUAFIUMZCPGV-RGIGLGGVSA-N
Num Hdonors
4
Drug Likeness
0.365
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[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)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
Herb Alias Names
56857-65-9Agavosid A(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-oneSpirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranosideCHEBI:2513SCHEMBL8743352DTXSID3097228112-Oxospirostan-3-yl hexopyranoside
Molecular Weight
592.360
Molecular Weight
592.8 g/mol
Molecular Formula
C33H52O9
Molecular Formula
C33H52O9
Molecular Formula
C33H52O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.849
Quantitative Estimate Of Drug Likeness（Qed）
0.365