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
- 33254
- Core Entity Id
- 40155
- Source Entity Count
- 1
- Preferred Name
- Shiona-3,21-diene
- Name En
- Pubchem Id
- 101320293
- Smiles Canonical
- CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- XSZMUHXOBPAFQQ-UHQJUJKSSA-N
- Inchi
- InChI=1S/C30H50/c1-22(2)11-10-15-26(4)17-20-30(8)25-14-16-28(6)23(3)12-9-13-24(28)29(25,7)19-18-27(30,5)21-26/h11-12,24-25H,9-10,13-21H2,1-8H3/t24-,25+,26-,27+,28-,29+,30-/m1/s1
- Isomeric Smiles
- CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.5083
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shiona-3,21-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shiona-3,21-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
shiona-3,21-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043918
Tcmid
19814
Pub Chem
101320293
Tcmbank
TCMBANKIN047683
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-22(2)11-10-15-26(4)17-20-30(8)25-14-16-28(6)23(3)12-9-13-24(28)29(25,7)19-18-27(30,5)21-26/h11-12,24-25H,9-10,13-21H2,1-8H3/t24-,25+,26-,27+,28-,29+,30-/m1/s1
Mol Wt
410.7300000000002
Smiles
CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C
Mol Log P
9.508299999999998
In Ch Ikey
XSZMUHXOBPAFQQ-UHQJUJKSSA-N
Mol2 Path
/TCM_database/2007_3d_all/19829.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.406
Num Hacceptors
0
Isomeric Smiles
CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C
Canonical Smiles
CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
3