Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23244
- Core Entity Id
- 29020
- Source Entity Count
- 1
- Preferred Name
- Jiang flavonoids
- Name En
- Pubchem Id
- 23653789
- Smiles Canonical
- CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CN(CC3C2C4=CC=C(C=C4)F)C5=CC(=O)CC5
- Molecular Formula
- C29H28F7NO2
- Molecular Weight
- 555.5340
- Inchikey
- FLNYCRJBCNNHRH-OIYLJQICSA-N
- Inchi
- InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
- Isomeric Smiles
- C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5
- Cas Id
- Ob Score
- Mol Logp
- 7.6819
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jiang flavonoids
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jiang flavonoids
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jiang flavonoids
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
860642-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
860642-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
SERLOPITANT [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SERLOPITANT [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Serlopitant
Role
alias
Source
HERB_v2
Preferred
No
Name
Serlopitant
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serlopitant (USAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serlopitant [USAN:INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Serlopitant [USAN:INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serlopitant [USAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-277V92K32B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-277V92K32B
Role
alias
Source
itcmdb_public
Preferred
No
Name
VPD 737
Role
alias
Source
itcmdb_public
Preferred
No
Name
VPD-737
Role
alias
Source
HERB_v2
Preferred
No
Name
mk-0594
Role
alias
Source
HERB_v2
Preferred
No
Name
mk-0594
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
860642-69-9SERLOPITANT [INN]SerlopitantSerlopitant (USAN)Serlopitant [USAN:INN]Serlopitant [USAN]UNII-277V92K32BVPD 737VPD-737mk-0594
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031521
Tcmid
40081
Pub Chem
23653789
Tcmbank
TCMBANKIN007612
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
Mol Wt
555.5340000000001
Smiles
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CN(CC3C2C4=CC=C(C=C4)F)C5=CC(=O)CC5
Mol Log P
7.681900000000007
In Ch Ikey
FLNYCRJBCNNHRH-OIYLJQICSA-N
Num Hdonors
0
Drug Likeness
0.355
Num Hacceptors
3
Isomeric Smiles
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5
Canonical Smiles
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CN(CC3C2C4=CC=C(C=C4)F)C5=CC(=O)CC5
Herb Alias Names
Serlopitant860642-69-9VPD-737Serlopitant [USAN]mk-0594Serlopitant [USAN:INN]Serlopitant (USAN)UNII-277V92K32BVPD 737SERLOPITANT [INN]
Molecular Formula
C29H28F7NO2
Molecular Formula
C29H28F7NO2
Num Rotatable Bonds
5