Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11257
- Core Entity Id
- 15678
- Source Entity Count
- 1
- Preferred Name
- Ardipusilloside i
- Name En
- Pubchem Id
- 197641
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)O)CO)O)O)O)O)O
- Molecular Formula
- C53H86O22
- Molecular Weight
- 1075.2490
- Inchikey
- BKDSZIZBAIJBKZ-RVLZDLSUSA-N
- Inchi
- InChI=1S/C53H86O22/c1-23-32(58)35(61)38(64)43(69-23)72-26-20-67-46(42(75-45-40(66)37(63)34(60)25(19-55)71-45)41(26)74-44-39(65)36(62)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27?,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,48+,49-,50+,51-,52?,53?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89[C@H]1C[C@](CCC1(CO8)[C@@H](C[C@]9([C@@]7(CCC6C5(C)C)C)C)O)(C)C=O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5050
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ardipusilloside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ardipusilloside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ardipusilloside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
153127-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
153127-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-(Rhamnopyranosyl-1-2-glucopyranosyl-1-3)(glucopyranosyl-1-2)-arabinopyranosylcyclamiretin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(Rhamnopyranosyl-1-2-glucopyranosyl-1-3)(glucopyranosyl-1-2)-arabinopyranosylcyclamiretin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanan-29-al, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanan-29-al, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
153127-34-53-O-(Rhamnopyranosyl-1-2-glucopyranosyl-1-3)(glucopyranosyl-1-2)-arabinopyranosylcyclamiretin AOleanan-29-al, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016632
Npass
NPC228067
Tcmid
1626
Pub Chem
197641
Tcmbank
TCMBANKIN021163
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H86O22/c1-23-32(58)35(61)38(64)43(69-23)72-26-20-67-46(42(75-45-40(66)37(63)34(60)25(19-55)71-45)41(26)74-44-39(65)36(62)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27?,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,48+,49-,50+,51-,52?,53?/m0/s1
Mol Wt
1075.249
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)O)CO)O)O)O)O)O
Mol Log P
-1.50499999999998
In Ch Ikey
BKDSZIZBAIJBKZ-RVLZDLSUSA-N
Num Hdonors
12
Drug Likeness
0.083
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89[C@H]1C[C@](CCC1(CO8)[C@@H](C[C@]9([C@@]7(CCC6C5(C)C)C)C)O)(C)C=O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2COC(C(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)O)O)O
Herb Alias Names
153127-34-53-O-(Rhamnopyranosyl-1-2-glucopyranosyl-1-3)(glucopyranosyl-1-2)-arabinopyranosylcyclamiretin AOleanan-29-al, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-
Molecular Formula
C53H86O22
Molecular Formula
C53H86O22
Num Rotatable Bonds
11