Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16992
- Core Entity Id
- 22056
- Source Entity Count
- 1
- Preferred Name
- Dicinomenine
- Name En
- Pubchem Id
- 5316941
- Smiles Canonical
- CN1CCC23CC(=O)C(=CC2C1CC4=C(C(=CC(=C34)O)OC)C5=C6CC7C8C=C(C(=O)CC8(C6=C(C=C5OC)O)CCN7C)OC)OC
- Molecular Formula
- C38H44N2O8
- Molecular Weight
- 656.7760
- Inchikey
- GQTWBRFNZHWIEF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(43)29(45-3)13-21(37)23(39)11-19-33(31(47-5)15-25(41)35(19)37)34-20-12-24-22-14-30(46-4)28(44)18-38(22,8-10-40(24)2)36(20)26(42)16-32(34)48-6/h13-16,21-24,41-42H,7-12,17-18H2,1-6H3
- Isomeric Smiles
- CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=CC(=C4C5=C(C=C(C6=C5CC7C8C6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.0166
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dicinomenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dicinomenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dicinomenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dicinomenine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023690
Npass
NPC327583
Tcmid
25816
Pub Chem
5316941
Tcmbank
TCMBANKIN031269
Etcm Ingredient
Dicinomenine
Itcmdb Generated
ITX-INGREDIENT-033D61683FC0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(43)29(45-3)13-21(37)23(39)11-19-33(31(47-5)15-25(41)35(19)37)34-20-12-24-22-14-30(46-4)28(44)18-38(22,8-10-40(24)2)36(20)26(42)16-32(34)48-6/h13-16,21-24,41-42H,7-12,17-18H2,1-6H3
Mol Wt
656.7760000000005
Smiles
CN1CCC23CC(=O)C(=CC2C1CC4=C(C(=CC(=C34)O)OC)C5=C6CC7C8C=C(C(=O)CC8(C6=C(C=C5OC)O)CCN7C)OC)OC
Mol Log P
4.016600000000003
In Ch Ikey
GQTWBRFNZHWIEF-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.489
Num Hacceptors
10
Isomeric Smiles
CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=CC(=C4C5=C(C=C(C6=C5CC7C8C6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC
Canonical Smiles
CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=CC(=C4C5=C(C=C(C6=C5CC7C8C6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC
Molecular Weight
656.310
Molecular Formula
C38H44N2O8
Molecular Formula
C38H44N2O8
Molecular Formula
C38H44N2O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.460