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
- 8976
- Core Entity Id
- 13144
- Source Entity Count
- 1
- Preferred Name
- 8-prenylated coumarin microfalcatin isovalerate
- Name En
- Pubchem Id
- 15432667
- Smiles Canonical
- CC(C)CC(=O)OCC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
- Molecular Formula
- C20H24O7
- Molecular Weight
- 376.4050
- Inchikey
- RPWASDJXFDDBFQ-RTBURBONSA-N
- Inchi
- InChI=1S/C20H24O7/c1-11(2)9-16(22)26-10-12(3)18(23)19(24)17-14(25-4)7-5-13-6-8-15(21)27-20(13)17/h5-8,11,18-19,23-24H,3,9-10H2,1-2,4H3/t18-,19-/m1/s1
- Isomeric Smiles
- CC(C)CC(=O)OCC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3414
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-prenylated coumarin microfalcatin isovalerate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-prenylated coumarin microfalcatin isovalerate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-prenylated coumarin microfalcatin isovalerate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013879
Tcmid
17810
Pub Chem
15432667
Tcmbank
TCMBANKIN045720
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O7/c1-11(2)9-16(22)26-10-12(3)18(23)19(24)17-14(25-4)7-5-13-6-8-15(21)27-20(13)17/h5-8,11,18-19,23-24H,3,9-10H2,1-2,4H3/t18-,19-/m1/s1
Mol Wt
376.4050000000001
Smiles
CC(C)CC(=O)OCC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
Mol Log P
2.341400000000001
In Ch Ikey
RPWASDJXFDDBFQ-RTBURBONSA-N
Mol2 Path
/TCM_database/2007_3d_all/17824.mol2
Reference
2421
Num Hdonors
2
Drug Likeness
0.414
Num Hacceptors
7
Isomeric Smiles
CC(C)CC(=O)OCC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
Canonical Smiles
CC(C)CC(=O)OCC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
8