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
- 30688
- Core Entity Id
- 37291
- Source Entity Count
- 1
- Preferred Name
- Prooxocryprochine
- Name En
- Pubchem Id
- 10968491
- Smiles Canonical
- COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C24CCC(C=C4)O)O
- Molecular Formula
- C17H15NO4
- Molecular Weight
- 297.3100
- Inchikey
- LMAOXCUNCMIBNG-NPMYUJNRSA-N
- Inchi
- InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3/t10?,17-/m1/s1
- Isomeric Smiles
- COC1=C(C2=C3C(=C1)C=CN=C3C(=O)[C@]24CCC(C=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0940
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prooxocryprochine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prooxocryprochine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prooxocryprochine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
prooxocryprochine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040819
Npass
NPC247860
Tcmid
17896
Pub Chem
10968491
Tcmbank
TCMBANKIN039404
Etcm Ingredient
Prooxocryprochine
Itcmdb Generated
ITX-INGREDIENT-D8354C141A94
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3/t10?,17-/m1/s1
Mol Wt
297.3099999999999
Smiles
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C24CCC(C=C4)O)O
Mol Log P
2.094
In Ch Ikey
LMAOXCUNCMIBNG-NPMYUJNRSA-N
Mol2 Path
/TCM_database/2007_3d_all/17910.mol2
Reference
3092
Num Hdonors
2
Drug Likeness
0.788
Num Hacceptors
5
Isomeric Smiles
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)[C@]24CCC(C=C4)O)O
Canonical Smiles
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C24CCC(C=C4)O)O
Molecular Weight
297.100
Molecular Formula
C17H15NO4
Molecular Formula
C17H15NO4
Molecular Formula
C17H15NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.788