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
- 36709
- Core Entity Id
- 43999
- Source Entity Count
- 1
- Preferred Name
- Wilfordconine
- Name En
- Pubchem Id
- 5315303
- Smiles Canonical
- CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)C
- Molecular Formula
- C39H45NO19
- Molecular Weight
- 831.7770
- Inchikey
- WNZBIKRVDTUMHY-XZORSWNASA-N
- Inchi
- InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)53-15-35(6)25-27(57-32(46)22-10-12-51-14-22)31(56-21(5)44)38(16-52-18(2)41)30(55-20(4)43)26(45)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)54-19(3)42/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25?,26?,27?,28?,29?,30?,31?,35?,36?,37-,38?,39?/m0/s1
- Isomeric Smiles
- CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4645
- Num H Donors
- 3
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wilfordconine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wilfordconine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wilfordconine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wilfordconine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
wilfordconine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048260
Npass
NPC135856
Tcmid
22659
Sym Map
SMIT18210
Pub Chem
5315303
Tcmbank
TCMBANKIN021936
Etcm Ingredient
Wilfordconine
Itcmdb Generated
ITX-INGREDIENT-7575BDF8E40B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)53-15-35(6)25-27(57-32(46)22-10-12-51-14-22)31(56-21(5)44)38(16-52-18(2)41)30(55-20(4)43)26(45)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)54-19(3)42/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25?,26?,27?,28?,29?,30?,31?,35?,36?,37-,38?,39?/m0/s1
Mol Wt
831.7770000000002
Smiles
CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)C
Mol Log P
0.4645000000000052
Version
v1,v2
In Ch Ikey
WNZBIKRVDTUMHY-XZORSWNASA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.252
Num Hacceptors
20
Isomeric Smiles
CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)C
Canonical Smiles
CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)C
Molecular Weight
831.260
Molecular Formula
C39H45NO19
Molecular Formula
C39H45NO19
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.252