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
- 22514
- Core Entity Id
- 28210
- Source Entity Count
- 1
- Preferred Name
- Isocryprochine
- Name En
- Pubchem Id
- 10914050
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC34CCC=CC4O)OC)OC
- Molecular Formula
- C19H25NO3
- Molecular Weight
- 315.4130
- Inchikey
- SWVBJVFCHJFRAZ-WTANOLMUSA-N
- Inchi
- InChI=1S/C19H25NO3/c1-20-9-7-12-10-14(22-2)18(23-3)17-16(12)13(20)11-19(17)8-5-4-6-15(19)21/h4,6,10,13,15,21H,5,7-9,11H2,1-3H3/t13-,15+,19+/m1/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC=C[C@@H]4O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5852
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocryprochine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocryprochine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocryprochine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isocryprochine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030620
Npass
NPC206155
Tcmid
11349
Pub Chem
10914050
Tcmbank
TCMBANKIN041084
Etcm Ingredient
Isocryprochine
Itcmdb Generated
ITX-INGREDIENT-818507EE3BFB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H25NO3/c1-20-9-7-12-10-14(22-2)18(23-3)17-16(12)13(20)11-19(17)8-5-4-6-15(19)21/h4,6,10,13,15,21H,5,7-9,11H2,1-3H3/t13-,15+,19+/m1/s1
Mol Wt
315.4130000000001
Smiles
CN1CCC2=CC(=C(C3=C2C1CC34CCC=CC4O)OC)OC
Mol Log P
2.5852
In Ch Ikey
SWVBJVFCHJFRAZ-WTANOLMUSA-N
Mol2 Path
/TCM_database/2007_3d_all/11352.mol2
Reference
3092
Num Hdonors
1
Drug Likeness
0.852
Num Hacceptors
4
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC=C[C@@H]4O)OC)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC34CCC=CC4O)OC)OC
Molecular Weight
315.180
Molecular Weight
315.4 g/mol
Molecular Formula
C19H25NO3
Molecular Formula
C19H25NO3
Molecular Formula
C19H25NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.852