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
- 14965
- Core Entity Id
- 19798
- Source Entity Count
- 1
- Preferred Name
- Coclobine
- Name En
- Pubchem Id
- 5315989
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
- Molecular Formula
- C37H38N2O6
- Molecular Weight
- 606.7190
- Inchikey
- VKYYZOPCSAFKST-LJAQVGFWSA-N
- Inchi
- InChI=1S/C37H38N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
- Cas Id
- 24306-65-8
- Ob Score
- Mol Logp
- 6.9786
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coclobine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coclobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coclobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coclobine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
24306-65-8
Herb
HBIN021208
Npass
NPC234449
Tcmid
3879
Tcm Id
5549
Pub Chem
5315989
Tcmbank
TCMBANKIN035933
Etcm Ingredient
Coclobine
Itcmdb Generated
ITX-INGREDIENT-0A3555935B04
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H38N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m0/s1
Mol Wt
606.7190000000004
Cas Id
24306-65-8
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
Mol Log P
6.978600000000008
In Ch Ikey
VKYYZOPCSAFKST-LJAQVGFWSA-N
Num Hdonors
0
Drug Likeness
0.248
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
Molecular Weight
606.270
Molecular Weight
606.71
Molecular Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Molecular Formula
C37H38N2O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.248