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
- 19211
- Core Entity Id
- 24533
- Source Entity Count
- 1
- Preferred Name
- Fissistigamide a
- Name En
- Pubchem Id
- 102195029
- Smiles Canonical
- COC1=CC2=CC3C4=C(CCN3C(=O)N)CC5=C(C4=C2C=C1)OCO5
- Molecular Formula
- C19H18N2O4
- Molecular Weight
- 338.3630
- Inchikey
- NFDWMFVVPNWGJW-CQSZACIVSA-N
- Inchi
- InChI=1S/C19H18N2O4/c1-23-12-2-3-13-11(6-12)7-14-16-10(4-5-21(14)19(20)22)8-15-18(17(13)16)25-9-24-15/h2-3,6-7,14H,4-5,8-9H2,1H3,(H2,20,22)/t14-/m1/s1
- Isomeric Smiles
- COC1=CC2=C[C@@H]3C4=C(CCN3C(=O)N)CC5=C(C4=C2C=C1)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 0.7092
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fissistigamide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fissistigamide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fissistigamide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026510
Npass
NPC165098
Tcmid
32414
Pub Chem
102195029
Tcmbank
TCMBANKIN020440
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18N2O4/c1-23-12-2-3-13-11(6-12)7-14-16-10(4-5-21(14)19(20)22)8-15-18(17(13)16)25-9-24-15/h2-3,6-7,14H,4-5,8-9H2,1H3,(H2,20,22)/t14-/m1/s1
Mol Wt
338.3630000000001
Smiles
COC1=CC2=CC3C4=C(CCN3C(=O)N)CC5=C(C4=C2C=C1)OCO5
Mol Log P
0.7091999999999999
In Ch Ikey
NFDWMFVVPNWGJW-CQSZACIVSA-N
Num Hdonors
1
Drug Likeness
0.818
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C[C@@H]3C4=C(CCN3C(=O)N)CC5=C(C4=C2C=C1)OCO5
Canonical Smiles
COC1=CC2=CC3C4=C(CCN3C(=O)N)CC5=C(C4=C2C=C1)OCO5
Molecular Weight
338.4 g/mol
Molecular Formula
C19H18N2O4
Molecular Formula
C19H18N2O4
Num Rotatable Bonds
1