Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30616
- Core Entity Id
- 37212
- Source Entity Count
- 1
- Preferred Name
- Preschisanthrin
- Name En
- Pubchem Id
- 5320703
- Smiles Canonical
- CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- IBXZKLJADNJZFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H30O6/c1-13(7-15-9-17(25-3)21(23)18(10-15)26-4)14(2)8-16-11-19(27-5)22(24)20(12-16)28-6/h9-14,23-24H,7-8H2,1-6H3
- Isomeric Smiles
- CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.1896
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Preschisanthrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Preschisanthrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Preschisanthrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
preschisanthrin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040720
Npass
NPC2969
Tcmid
17834
Pub Chem
5320703
Tcmbank
TCMBANKIN024891
Etcm Ingredient
Preschisanthrin
Itcmdb Generated
ITX-INGREDIENT-90E41244D760
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-13(7-15-9-17(25-3)21(23)18(10-15)26-4)14(2)8-16-11-19(27-5)22(24)20(12-16)28-6/h9-14,23-24H,7-8H2,1-6H3
Mol Wt
390.4760000000001
Smiles
CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC
Mol Log P
4.189600000000004
In Ch Ikey
IBXZKLJADNJZFN-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.669
Num Hacceptors
6
Isomeric Smiles
CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC
Canonical Smiles
CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC
Molecular Weight
390.200
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.104
Quantitative Estimate Of Drug Likeness（Qed）
0.669