Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36732
- Core Entity Id
- 44024
- Source Entity Count
- 1
- Preferred Name
- Wilfosidec1 n
- Name En
- Pubchem Id
- 102029163
- 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=C(C)C(C)C)C)C)C)C)OC)O
- Molecular Formula
- C56H90O19
- Molecular Weight
- 1067.3170
- Inchikey
- YUDOHRCAEPBFBO-JMKIOWMKSA-N
- Inchi
- InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21+/t30-,31+,32+,33-,36+,37+,38-,39+,40+,41-,42-,44+,45+,46+,47+,48-,49+,50-,51-,52+,53-,54-,55+,56+/m1/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(\C)/C(C)C)C)C)C)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1244
- Num H Donors
- 4
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
WilfosideC1N
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wilfosidec1 n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wilfosidec1 n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
wilfosidec1 n
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
WilfosideC1N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048284
Npass
NPC89150
Tcmid
22676
Pub Chem
102029163
Tcmbank
TCMBANKIN023294
Etcm Ingredient
WilfosideC1N
Itcmdb Generated
ITX-INGREDIENT-3768420CC9BD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21+/t30-,31+,32+,33-,36+,37+,38-,39+,40+,41-,42-,44+,45+,46+,47+,48-,49+,50-,51-,52+,53-,54-,55+,56+/m1/s1
Mol Wt
1067.316999999999
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=C(C)C(C)C)C)C)C)C)OC)O
Mol Log P
5.124400000000013
In Ch Ikey
YUDOHRCAEPBFBO-JMKIOWMKSA-N
Num Hdonors
4
Drug Likeness
0.089
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(\C)/C(C)C)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=C(C)C(C)C)C)C)C)C)OC)O
Molecular Weight
1066.610
Molecular Weight
1067.3 g/mol
Molecular Formula
C56H90O19
Molecular Formula
C56H90O19
Molecular Formula
C56H90O19
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.989
Quantitative Estimate Of Drug Likeness（Qed）
0.089