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
- 18808
- Core Entity Id
- 24084
- Source Entity Count
- 1
- Preferred Name
- Eudesma-3,5,11-triene
- Name En
- Pubchem Id
- 101713110
- Smiles Canonical
- CC1=CCCC2(C1=CC(CC2)C(=C)C)C
- Molecular Formula
- C15H22
- Molecular Weight
- 202.3410
- Inchikey
- PWAPUSDWDZRECY-UKRRQHHQSA-N
- Inchi
- InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,10,13H,1,5,7-9H2,2-4H3/t13-,15-/m1/s1
- Isomeric Smiles
- CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6453
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eudesma-3,5,11-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eudesma-3,5,11-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eudesma-3,5,11-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026043
Npass
NPC237645
Tcmid
7499
Pub Chem
101713110
Tcmbank
TCMBANKIN050222
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,10,13H,1,5,7-9H2,2-4H3/t13-,15-/m1/s1
Mol Wt
202.341
Smiles
CC1=CCCC2(C1=CC(CC2)C(=C)C)C
Mol Log P
4.645300000000004
In Ch Ikey
PWAPUSDWDZRECY-UKRRQHHQSA-N
Mol2 Path
/TCM_database/2007_3d_all/07500.mol2
Reference
5129
Num Hdonors
0
Drug Likeness
0.543
Num Hacceptors
0
Isomeric Smiles
CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C)C
Canonical Smiles
CC1=CCCC2(C1=CC(CC2)C(=C)C)C
Molecular Formula
C15H22
Molecular Formula
C15H22
Num Rotatable Bonds
1