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
- 13872
- Core Entity Id
- 18587
- Source Entity Count
- 1
- Preferred Name
- Cassigarol b
- Name En
- Pubchem Id
- 101631690
- Smiles Canonical
- C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O
- Molecular Formula
- C21H16O6
- Molecular Weight
- 364.3530
- Inchikey
- DTDMMBJTUPNCEV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H16O6/c22-9-1-8-2-11-12-6-15(24)16(25)7-14(12)21(19(8)17(26)4-9)20-13(11)3-10(23)5-18(20)27/h1,3-7,11,21-27H,2H2
- Isomeric Smiles
- C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1018
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassigarol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassigarol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassigarol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cassigarol b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019880
Npass
NPC90271
Tcmid
3286
Pub Chem
101631690
Tcmbank
TCMBANKIN046894
Etcm Ingredient
Cassigarol B
Itcmdb Generated
ITX-INGREDIENT-6635D222B52A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H16O6/c22-9-1-8-2-11-12-6-15(24)16(25)7-14(12)21(19(8)17(26)4-9)20-13(11)3-10(23)5-18(20)27/h1,3-7,11,21-27H,2H2
Mol Wt
364.3530000000001
Smiles
C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O
Mol Log P
3.101800000000003
In Ch Ikey
DTDMMBJTUPNCEV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03286.mol2
Reference
4069
Num Hdonors
6
Drug Likeness
0.341
Num Hacceptors
6
Isomeric Smiles
C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O
Canonical Smiles
C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O
Molecular Weight
364.090
Molecular Weight
364.3 g/mol
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.341