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
- 11760
- Core Entity Id
- 16241
- Source Entity Count
- 1
- Preferred Name
- Astrasikokioside i
- Name En
- Pubchem Id
- 44259005
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O
- Molecular Formula
- C39H50O23
- Molecular Weight
- 886.8060
- Inchikey
- HRPKYCPCIPYAQZ-ZJONATAASA-N
- Inchi
- InChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11?,12?,13?,19?,21-,22-,23-,24-,26?,27?,28?,29-,30-,31-,32-,35?,36+,37-,38-,39-/m0/s1
- Isomeric Smiles
- CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.0402
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Astrasikokioside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Astrasikokioside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
astrasikokioside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169352
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169352
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-rhamnosyl-(1->6)-[rhamnosyl-(1->2)-galactoside]-7-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-rhamnosyl-(1->6)-[rhamnosyl-(1->2)-galactoside]-7-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111935
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111935
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneCHEBI:169352Kaempferol 3-rhamnosyl-(1->6)-[rhamnosyl-(1->2)-galactoside]-7-rhamnosideLMPK12111935
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017253
Tcmid
1950
Pub Chem
44259005
Tcmbank
TCMBANKIN037125
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11?,12?,13?,19?,21-,22-,23-,24-,26?,27?,28?,29-,30-,31-,32-,35?,36+,37-,38-,39-/m0/s1
Mol Wt
886.806000000001
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O
Mol Log P
-4.040199999999992
In Ch Ikey
HRPKYCPCIPYAQZ-ZJONATAASA-N
Mol2 Path
/TCM_database/2007_3d_all/01950.mol2
Reference
3922
Num Hdonors
13
Drug Likeness
0.092
Num Hacceptors
23
Isomeric Smiles
CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O
Herb Alias Names
Kaempferol 3-rhamnosyl-(1->6)-[rhamnosyl-(1->2)-galactoside]-7-rhamnosideCHEBI:169352LMPK121119353-[(2S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Molecular Weight
886.8 g/mol
Molecular Formula
C39H50O23
Molecular Formula
C39H50O23
Num Rotatable Bonds
10