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
- 28874
- Core Entity Id
- 35281
- Source Entity Count
- 1
- Preferred Name
- Pachycarin c
- Name En
- Pubchem Id
- 5320357
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
- Molecular Formula
- C21H18O7
- Molecular Weight
- 382.3680
- Inchikey
- OACYQSXLLVSYPQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H18O7/c1-23-15-9-11(10-16(24-2)20(15)25-3)18-21(26-4)17(22)13-5-6-14-12(7-8-27-14)19(13)28-18/h5-10H,1-4H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.2406
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachycarin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachycarin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachycarin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pachycarin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038549
Npass
NPC234434
Tcmid
16480
Pub Chem
5320357
Tcmbank
TCMBANKIN044135
Etcm Ingredient
Pachycarin C
Itcmdb Generated
ITX-INGREDIENT-0FCD947CF57E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H18O7/c1-23-15-9-11(10-16(24-2)20(15)25-3)18-21(26-4)17(22)13-5-6-14-12(7-8-27-14)19(13)28-18/h5-10H,1-4H3
Mol Wt
382.3680000000001
Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
Mol Log P
4.240600000000004
In Ch Ikey
OACYQSXLLVSYPQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16491.mol2
Reference
2147
Num Hdonors
0
Drug Likeness
0.511
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
Molecular Weight
382.110
Molecular Formula
C21H18O7
Molecular Formula
C21H18O7
Molecular Formula
C21H18O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.092
Quantitative Estimate Of Drug Likeness（Qed）
0.511