Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10639
- Core Entity Id
- 14987
- Source Entity Count
- 1
- Preferred Name
- Amritoside
- Name En
- Pubchem Id
- 73981613
- Smiles Canonical
- C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
- Molecular Formula
- C26H26O18
- Molecular Weight
- 626.4760
- Inchikey
- FHIYBTOOLROABN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2
- Isomeric Smiles
- C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.3899
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amritoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amritoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amritoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amritoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7,14-trihydroxy-13-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7,14-trihydroxy-13-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:180762
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:180762
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6,7,14-trihydroxy-13-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneCHEBI:180762
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015908
Tcmid
1083
Pub Chem
73981613
Tcmbank
TCMBANKIN035503
Etcm Ingredient
Amritoside
Itcmdb Generated
ITX-INGREDIENT-67E307F28254
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2
Mol Wt
626.4760000000006
Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
Mol Log P
-3.389899999999999
In Ch Ikey
FHIYBTOOLROABN-UHFFFAOYSA-N
Num Hdonors
10
Drug Likeness
0.057
Num Hacceptors
18
Isomeric Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
Canonical Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
Herb Alias Names
CHEBI:1807626,7,14-trihydroxy-13-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Molecular Weight
626.110
Molecular Weight
626.5 g/mol
Molecular Formula
C26H26O18
Molecular Formula
C26H26O18
Molecular Formula
C26H26O18
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.093