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
- 28876
- Core Entity Id
- 35283
- Source Entity Count
- 1
- Preferred Name
- Pachycarin e
- Name En
- Pubchem Id
- 5320359
- Smiles Canonical
- COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC
- Molecular Formula
- C20H14O6
- Molecular Weight
- 350.3260
- Inchikey
- FDQLVTSWVRTUEU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H14O6/c1-22-15-7-10-9-25-20-17(21)12-3-4-14-11(5-6-24-14)18(12)26-19(20)13(10)8-16(15)23-2/h3-8H,9H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.1158
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachycarin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachycarin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachycarin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pachycarin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038551
Npass
NPC34422
Tcmid
16482
Pub Chem
5320359
Tcmbank
TCMBANKIN037680
Etcm Ingredient
Pachycarin E
Itcmdb Generated
ITX-INGREDIENT-BCFF2D80272B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H14O6/c1-22-15-7-10-9-25-20-17(21)12-3-4-14-11(5-6-24-14)18(12)26-19(20)13(10)8-16(15)23-2/h3-8H,9H2,1-2H3
Mol Wt
350.3260000000001
Smiles
COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC
Mol Log P
4.115800000000003
In Ch Ikey
FDQLVTSWVRTUEU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16493.mol2
Reference
2147
Num Hdonors
0
Drug Likeness
0.542
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC
Canonical Smiles
COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC
Molecular Weight
350.080
Molecular Formula
C20H14O6
Molecular Formula
C20H14O6
Molecular Formula
C20H14O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.263
Quantitative Estimate Of Drug Likeness（Qed）
0.542