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
- 11935
- Core Entity Id
- 16433
- Source Entity Count
- 1
- Preferred Name
- Bacchara-12,21-diene
- Name En
- Pubchem Id
- 101318100
- Smiles Canonical
- CC(=CCCC1(CCC2(C(=CCC3C2(CCC4C3(CCCC4(C)C)C)C)C1)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- CRANCNKSDHVJBF-XXAVWSCOSA-N
- Inchi
- InChI=1S/C30H50/c1-22(2)11-9-16-27(5)19-20-29(7)23(21-27)12-13-25-28(6)17-10-15-26(3,4)24(28)14-18-30(25,29)8/h11-12,24-25H,9-10,13-21H2,1-8H3/t24-,25+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC(=CCC[C@@]1(CC[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C1)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
Bacchara-12,21-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bacchara-12,21-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bacchara-12,21-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017487
Tcmid
2079
Pub Chem
101318100
Tcmbank
TCMBANKIN049293
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-22(2)11-9-16-27(5)19-20-29(7)23(21-27)12-13-25-28(6)17-10-15-26(3,4)24(28)14-18-30(25,29)8/h11-12,24-25H,9-10,13-21H2,1-8H3/t24-,25+,27+,28-,29+,30+/m0/s1
Mol Wt
410.7300000000003
Smiles
CC(=CCCC1(CCC2(C(=CCC3C2(CCC4C3(CCCC4(C)C)C)C)C1)C)C)C
Mol Log P
9.508299999999998
In Ch Ikey
CRANCNKSDHVJBF-XXAVWSCOSA-N
Mol2 Path
/TCM_database/2007_3d_all/02079.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.406
Num Hacceptors
0
Isomeric Smiles
CC(=CCC[C@@]1(CC[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C1)C)C)C
Canonical Smiles
CC(=CCCC1(CCC2(C(=CCC3C2(CCC4C3(CCCC4(C)C)C)C)C1)C)C)C
Molecular Weight
410.7 g/mol
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
3