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
- 9349
- Core Entity Id
- 13559
- Source Entity Count
- 1
- Preferred Name
- Acanthoine
- Name En
- Pubchem Id
- 5317853
- Smiles Canonical
- COC1=C(C=C(C=C1)C=CC(C=CCN=CN)N=CN)OC
- Molecular Formula
- C16H22N4O2
- Molecular Weight
- 302.3780
- Inchikey
- JENSDRCOEGISIS-BDWKERMESA-N
- Inchi
- InChI=1S/C16H22N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h3-8,10-12,14H,9H2,1-2H3,(H2,17,19)(H2,18,20)/b4-3+,7-5+
- Isomeric Smiles
- COC1=C(C=C(C=C1)/C=C/C(/C=C/CN=CN)N=CN)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.6158
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acanthoine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acanthoine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acanthoine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acanthoine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014343
Npass
NPC85856
Tcmid
81
Pub Chem
5317853
Tcmbank
TCMBANKIN008993
Etcm Ingredient
acanthoine
Itcmdb Generated
ITX-INGREDIENT-F89C4981ACD8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h3-8,10-12,14H,9H2,1-2H3,(H2,17,19)(H2,18,20)/b4-3+,7-5+
Mol Wt
302.378
Smiles
COC1=C(C=C(C=C1)C=CC(C=CCN=CN)N=CN)OC
Mol Log P
1.6158
In Ch Ikey
JENSDRCOEGISIS-BDWKERMESA-N
Num Hdonors
2
Drug Likeness
0.433
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=C(C=C1)/C=C/C(/C=C/CN=CN)N=CN)OC
Canonical Smiles
COC1=C(C=C(C=C1)C=CC(C=CCN=CN)N=CN)OC
Molecular Weight
302.170
Molecular Formula
C16H22N4O2
Molecular Formula
C16H22N4O2
Molecular Formula
C16H22N4O2
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.433