Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14830
- Core Entity Id
- 19650
- Source Entity Count
- 1
- Preferred Name
- Clausine s
- Name En
- Pubchem Id
- 15550284
- Smiles Canonical
- CC(=C)C(CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)O
- Molecular Formula
- C18H17NO3
- Molecular Weight
- 295.3380
- Inchikey
- GEKIEZSVUGDIBH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H17NO3/c1-10(2)16(21)8-14-17-13(7-11(9-20)18(14)22)12-5-3-4-6-15(12)19-17/h3-7,9,16,19,21-22H,1,8H2,2H3
- Isomeric Smiles
- CC(=C)C(CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3187
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clausine S
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clausine s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clausine s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
clausine s
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021056
Npass
NPC231898
Tcmid
3806
Pub Chem
15550284
Tcmbank
TCMBANKIN041185
Etcm Ingredient
Clausine S
Itcmdb Generated
ITX-INGREDIENT-813CC95343A1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H17NO3/c1-10(2)16(21)8-14-17-13(7-11(9-20)18(14)22)12-5-3-4-6-15(12)19-17/h3-7,9,16,19,21-22H,1,8H2,2H3
Mol Wt
295.338
Smiles
CC(=C)C(CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)O
Mol Log P
3.318700000000003
In Ch Ikey
GEKIEZSVUGDIBH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03806.mol2
Reference
2368
Num Hdonors
3
Drug Likeness
0.51
Num Hacceptors
3
Isomeric Smiles
CC(=C)C(CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)O
Canonical Smiles
CC(=C)C(CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)O
Molecular Weight
295.120
Molecular Weight
295.3 g/mol
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.510