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
- 36734
- Core Entity Id
- 44026
- Source Entity Count
- 1
- Preferred Name
- Wilfosidek1 n
- Name En
- Pubchem Id
- 76307887
- Smiles Canonical
- CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)OC)O
- Molecular Formula
- C58H86O19
- Molecular Weight
- 1087.3070
- Inchikey
- WXYGKQHQSYONAN-MRNPWORGSA-N
- Inchi
- InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31-,32+,33+,34-,38-,39+,40-,41-,42-,43+,44+,46-,47-,48-,49-,50-,51+,52+,53+,54-,55+,56-,57-,58+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)/C=C/C9=CC=CC=C9)C)C)C)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2355
- Num H Donors
- 4
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
WilfosideK1N
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wilfosidek1 n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wilfosidek1 n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
wilfosidek1 n
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL2228798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2228798
Role
alias
Source
HERB_v2
Preferred
No
Name
Wilfoside K1N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wilfoside K1N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
WilfosideK1NCHEMBL2228798Wilfoside K1N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048286
Npass
NPC307089
Tcmid
22678
Pub Chem
76307887
Tcmbank
TCMBANKIN008683
Etcm Ingredient
WilfosideK1N
Itcmdb Generated
ITX-INGREDIENT-5899E6D4B8CB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31-,32+,33+,34-,38-,39+,40-,41-,42-,43+,44+,46-,47-,48-,49-,50-,51+,52+,53+,54-,55+,56-,57-,58+/m0/s1
Mol Wt
1087.306999999999
Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)OC)O
Mol Log P
5.235500000000013
In Ch Ikey
WXYGKQHQSYONAN-MRNPWORGSA-N
Num Hdonors
4
Drug Likeness
0.094
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)/C=C/C9=CC=CC=C9)C)C)C)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C=CC9=CC=CC=C9)C)C)C)C)OC)O
Herb Alias Names
Wilfoside K1NCHEMBL2228798
Molecular Weight
1086.580
Molecular Weight
1087.3 g/mol
Molecular Formula
C58H86O19
Molecular Formula
C58H86O19
Molecular Formula
C58H86O19
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.094