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
- 22180
- Core Entity Id
- 27836
- Source Entity Count
- 1
- Preferred Name
- Insulan-oline
- Name En
- Pubchem Id
- 10054414
- Smiles Canonical
- CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC
- Molecular Formula
- C37H38N2O6
- Molecular Weight
- 606.7190
- Inchikey
- YFDYJYLNQVQKBP-VSGBNLITSA-N
- Inchi
- InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)35-37-33(24)27(38)16-21-5-8-26(9-6-21)44-36-32-23(18-30(41-3)34(36)40)11-13-39(2)28(32)17-22-7-10-29(45-37)25(15-22)20-43-35/h5-10,15,18-19,27-28,40H,11-14,16-17,20H2,1-4H3/t27-,28-/m1/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.7432
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Insulan-oline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Insulan-oline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
insulan-oline
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030198
Npass
NPC288061
Tcmid
37332
Pub Chem
10054414
Tcmbank
TCMBANKIN008113
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)35-37-33(24)27(38)16-21-5-8-26(9-6-21)44-36-32-23(18-30(41-3)34(36)40)11-13-39(2)28(32)17-22-7-10-29(45-37)25(15-22)20-43-35/h5-10,15,18-19,27-28,40H,11-14,16-17,20H2,1-4H3/t27-,28-/m1/s1
Mol Wt
606.7190000000004
Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC
Mol Log P
6.74320000000001
In Ch Ikey
YFDYJYLNQVQKBP-VSGBNLITSA-N
Num Hdonors
1
Drug Likeness
0.269
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC
Canonical Smiles
CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6O)OC)C)OC
Molecular Weight
606.7 g/mol
Molecular Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Num Rotatable Bonds
2