Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23097
- Core Entity Id
- 28861
- Source Entity Count
- 1
- Preferred Name
- Isowilfortrine
- Name En
- Pubchem Id
- 100953352
- 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)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
- Molecular Formula
- C41H47NO20
- Molecular Weight
- 873.8140
- Inchikey
- AVGYGFTXSUAKEM-LXAXPVAASA-N
- Inchi
- InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-34(48)24-11-13-53-15-24)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28+,29+,30-,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1
- Isomeric Smiles
- CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0353
- Num H Donors
- 2
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isowilfortrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isowilfortrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isowilfortrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isowilfortrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isowilfortrine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031358
Tcmid
11778
Sym Map
SMIT16100
Pub Chem
100953352
Tcmbank
TCMBANKIN015260
Etcm Ingredient
Isowilfortrine
Itcmdb Generated
ITX-INGREDIENT-B8A06D6C16AC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-34(48)24-11-13-53-15-24)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28+,29+,30-,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1
Mol Wt
873.8140000000001
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)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Mol Log P
1.035300000000003
Version
v1,v2
In Ch Ikey
AVGYGFTXSUAKEM-LXAXPVAASA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.277
Num Hacceptors
21
Isomeric Smiles
CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)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)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Molecular Weight
873.270
Molecule Formula
C41H47NO20
Molecular Formula
C41H47NO20
Molecular Formula
C41H47NO20
Molecular Formula
C41H47NO20
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.277