Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8348
- Core Entity Id
- 12449
- Source Entity Count
- 1
- Preferred Name
- 7-fernene
- Name En
- Pubchem Id
- 5317336
- Smiles Canonical
- CC(C)C1CCC2C1(CCC3(C2(CCC4C3=CCC5C4(CCCC5(C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- NYHSEYGDWZMIEZ-NFNBTVLPSA-N
- Inchi
- InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,20-22,24-25H,9-10,12-19H2,1-8H3/t21?,22?,24?,25-,27-,28?,29-,30?/m1/s1
- Isomeric Smiles
- CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4C3=CCC5[C@@]4(CCCC5(C)C)C)C)C)C
- Cas Id
- Ob Score
- 7.0336
- Mol Logp
- 9.0540
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Fernene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Fernene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Fernene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Fernene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-fernene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-fernene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-fernene
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013188
Npass
NPC203320
Tcmid
7756
Tcmsp
MOL002629
Sym Map
SMIT04840
Pub Chem
5317336
Tcmbank
TCMBANKIN039300
Etcm Ingredient
7-Fernene
Itcmdb Generated
ITX-INGREDIENT-F09543A22F47
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,20-22,24-25H,9-10,12-19H2,1-8H3/t21?,22?,24?,25-,27-,28?,29-,30?/m1/s1
Mol Wt
410.7300000000002
Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4C3=CCC5C4(CCCC5(C)C)C)C)C)C
Mol Log P
9.054000000000002
Version
v1
In Ch Ikey
NYHSEYGDWZMIEZ-NFNBTVLPSA-N
Ob Score
7.0336215987.0336227.034
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3064.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4C3=CCC5[C@@]4(CCCC5(C)C)C)C)C)C
Molecule Weight
410.8
Canonical Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4C3=CCC5C4(CCCC5(C)C)C)C)C)C
Molecular Weight
410.390
Molecular Weight
410.8
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.595
Quantitative Estimate Of Drug Likeness（Qed）
0.378