Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4620
- Core Entity Id
- 8325
- Source Entity Count
- 1
- Preferred Name
- 3-methoxyfaurithaline
- Name En
- Pubchem Id
- 21581050
- Smiles Canonical
- CN1CCC2=C3C1CC4=C(C3=C(C(=C2OC)OC)OC)C(=C(C=C4OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O
- Molecular Formula
- C40H46N2O9
- Molecular Weight
- 698.8130
- Inchikey
- OHRAOGOGUKPFCC-SVBPBHIXSA-N
- Inchi
- InChI=1S/C40H46N2O9/c1-41-13-11-22-17-31(46-4)28(43)19-24(22)26(41)15-21-9-10-29(45-3)32(16-21)51-30-20-33(47-5)37(44)35-25(30)18-27-34-23(12-14-42(27)2)38(48-6)40(50-8)39(49-7)36(34)35/h9-10,16-17,19-20,26-27,43-44H,11-15,18H2,1-8H3/t26-,27-/m0/s1
- Isomeric Smiles
- CN1CCC2=C3[C@@H]1CC4=C(C3=C(C(=C2OC)OC)OC)C(=C(C=C4OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 6.4655
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-methoxyfaurithaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxyfaurithaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxyfaurithaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008828
Tcmid
39467
Pub Chem
21581050
Tcmbank
TCMBANKIN012605
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H46N2O9/c1-41-13-11-22-17-31(46-4)28(43)19-24(22)26(41)15-21-9-10-29(45-3)32(16-21)51-30-20-33(47-5)37(44)35-25(30)18-27-34-23(12-14-42(27)2)38(48-6)40(50-8)39(49-7)36(34)35/h9-10,16-17,19-20,26-27,43-44H,11-15,18H2,1-8H3/t26-,27-/m0/s1
Mol Wt
698.8130000000002
Smiles
CN1CCC2=C3C1CC4=C(C3=C(C(=C2OC)OC)OC)C(=C(C=C4OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O
Mol Log P
6.46550000000001
In Ch Ikey
OHRAOGOGUKPFCC-SVBPBHIXSA-N
Num Hdonors
2
Drug Likeness
0.19
Num Hacceptors
11
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=C(C3=C(C(=C2OC)OC)OC)C(=C(C=C4OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O
Canonical Smiles
CN1CCC2=C3C1CC4=C(C3=C(C(=C2OC)OC)OC)C(=C(C=C4OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O
Molecular Weight
698.8 g/mol
Molecular Formula
C40H46N2O9
Molecular Formula
C40H46N2O9
Num Rotatable Bonds
10