Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 11Herb: 2Ingredient: 1Reference: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15317
- Core Entity Id
- 20192
- Source Entity Count
- 1
- Preferred Name
- Coumarins
- Name En
- Pubchem Id
- 54678486
- Smiles Canonical
- CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
- Molecular Formula
- C19H16O4
- Molecular Weight
- 308.3330
- Inchikey
- PJVWKTKQMONHTI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
- Isomeric Smiles
- CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
- Cas Id
- 140679-94-3
- Ob Score
- Mol Logp
- 3.6096
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coumarins
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coumarins
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
81-81-2
Role
alias
Source
HERB_v2
Preferred
No
Name
81-81-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brumolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Brumolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumadin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumadin
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumafen
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumafen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumafene
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumafene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumefene
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumefene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kypfarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kypfarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solfarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Solfarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zoocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Zoocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
warfarin
Role
alias
Source
HERB_v2
Preferred
No
Name
warfarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ra-x
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
81-81-2BrumolinCoumadinCoumafenCoumafeneCoumefeneKypfarinSolfarinZoocoumarinwarfarinra-x
Cross References
Trusted external identifiers retained for this final record.
Cas
140679-94-3
Herb
HBIN021614HBIN041961
Npass
NPC2989
Tcmid
34666
Tcm Id
1364
Pub Chem
54678486
Tcmbank
TCMBANKIN058952
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
Mol Wt
308.333
Cas Id
140679-94-3
Smiles
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
Mol Log P
3.609600000000003
In Ch Ikey
PJVWKTKQMONHTI-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.748
Num Hacceptors
4
Isomeric Smiles
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
Canonical Smiles
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
Herb Alias Names
warfarin81-81-2CoumadinCoumafeneZoocoumarinCoumafenBrumolinCoumefeneKypfarinSolfarin
Molecular Weight
828.91
Molecular Formula
C43H52N6O11
Molecular Formula
C19H16O4
Num Rotatable Bonds
4