Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17236
- Core Entity Id
- 22327
- Source Entity Count
- 1
- Preferred Name
- Dihydroverticillatine
- Name En
- Pubchem Id
- 5316747
- Smiles Canonical
- COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
- Molecular Formula
- C25H29NO5
- Molecular Weight
- 423.5090
- Inchikey
- USNBCAPIYYPNGO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H29NO5/c1-30-22-9-7-18-20-14-17(13-16-4-2-3-11-26(16)20)31-23(28)10-6-15-5-8-21(27)19(12-15)24(18)25(22)29/h5,7-9,12,16-17,20,27,29H,2-4,6,10-11,13-14H2,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
- Cas Id
- Ob Score
- 42.6930
- Mol Logp
- 4.3208
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroverticillatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydroverticillatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroverticillatine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydroverticillatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydroverticillatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydroverticillatine
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024002
Npass
NPC52876
Tcmid
5735
Tcmsp
MOL008752
Sym Map
SMIT01196
Pub Chem
5316747
Tcmbank
TCMBANKIN011577
Etcm Ingredient
Dihydroverticillatine
Itcmdb Generated
ITX-INGREDIENT-732FEB0A0500
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H29NO5/c1-30-22-9-7-18-20-14-17(13-16-4-2-3-11-26(16)20)31-23(28)10-6-15-5-8-21(27)19(12-15)24(18)25(22)29/h5,7-9,12,16-17,20,27,29H,2-4,6,10-11,13-14H2,1H3
Mol Wt
423.5090000000001
Smiles
COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
Mol Log P
4.320800000000006
Version
v1,v2
In Ch Ikey
USNBCAPIYYPNGO-UHFFFAOYSA-N
Ob Score
42.69342.69332742.69332702
Suppress
0
Num Hdonors
2
Drug Likeness
0.665
Num Hacceptors
6
Isomeric Smiles
COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
Molecule Weight
423.55
Canonical Smiles
COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
Molecular Weight
423.200
Molecular Weight
423.55
Molecule Formula
C25H29NO5
Molecular Formula
C25H29NO5
Molecular Formula
C25H29NO5
Molecular Formula
C25H29NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.665