Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10638
- Core Entity Id
- 14986
- Source Entity Count
- 1
- Preferred Name
- Amphicoside
- Name En
- Pubchem Id
- 101306913
- Smiles Canonical
- COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
- Molecular Formula
- C23H28O13
- Molecular Weight
- 512.4640
- Inchikey
- AKNILCMFRRDTEY-UTPSRAKLSA-N
- Inchi
- InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C(=O)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0114
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amphicoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amphicoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amphicoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amphicoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2S,4S,5S,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) 4-hydroxy-3-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
34779-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
34779-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID301333374
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID301333374
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90904225
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90904225
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2S,4S,5S,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) 4-hydroxy-3-methoxybenzoate34779-62-9DTXCID301333374DTXSID90904225[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015907
Npass
NPC150475
Tcmid
1082
Pub Chem
101306913
Tcmbank
TCMBANKIN043183
Etcm Ingredient
Amphicoside
Itcmdb Generated
ITX-INGREDIENT-ACA474997198
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
Mol Wt
512.4640000000002
Smiles
COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Mol Log P
-2.011399999999998
In Ch Ikey
AKNILCMFRRDTEY-UTPSRAKLSA-N
Mol2 Path
/TCM_database/2007_3d_all/01082.mol2
Reference
4211
Num Hdonors
6
Drug Likeness
0.173
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=CC(=C1)C(=O)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O
Canonical Smiles
COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
DTXSID9090422534779-62-9((2S,4S,5S,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) 4-hydroxy-3-methoxybenzoate[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoateDTXCID301333374
Molecular Weight
512.150
Molecular Weight
512.5 g/mol
Molecular Formula
C23H28O13
Molecular Formula
C23H28O13
Molecular Formula
C23H28O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.173