Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35238
- Core Entity Id
- 42353
- Source Entity Count
- 1
- Preferred Name
- Thujopsadiene
- Name En
- Pubchem Id
- 6428961
- Smiles Canonical
- CC1=CCC2(CC=CC(C23C1C3)(C)C)C
- Molecular Formula
- C15H22
- Molecular Weight
- 202.3410
- Inchikey
- HIRCZOSUMSSTDU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h5-7,12H,8-10H2,1-4H3
- Isomeric Smiles
- CC1=CCC2(CC=CC(C23C1C3)(C)C)C
- Cas Id
- Ob Score
- 57.1360
- Mol Logp
- 4.3351
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thujopsadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thujopsadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thujopsadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thujopsadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thujopsadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa(j)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa[j]naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa[j]naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
24048-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
24048-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O575L
Role
alias
Source
TCMBank
Preferred
No
Name
HIRCZOSUMSSTDU-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Q67880107
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67880107
Role
alias
Source
HERB_v2
Preferred
No
Name
thujopsadiene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa(j)naphthalene2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa[j]naphthalene24048-40-6AC1O575LHIRCZOSUMSSTDU-UHFFFAOYSA-NQ67880107
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046370
Npass
NPC204838
Tcmid
21335
Tcmsp
MOL002010MOL002054
Sym Map
SMIT04331SMIT17938
Tcm Id
491
Pub Chem
6428961
Tcmbank
TCMBANKIN005818
Etcm Ingredient
Thujopsadiene
Itcmdb Generated
ITX-INGREDIENT-1592DEFA81B4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h5-7,12H,8-10H2,1-4H3
Mol Wt
202.341
Smiles
CC1=CCC2(CC=CC(C23C1C3)(C)C)C
Mol Log P
4.335100000000003
Version
v1,v2
In Ch Ikey
HIRCZOSUMSSTDU-UHFFFAOYSA-N
Ob Score
57.13657.1360219957.136022
Suppress
1
Num Hdonors
0
Drug Likeness
0.513
Num Hacceptors
0
Isomeric Smiles
CC1=CCC2(CC=CC(C23C1C3)(C)C)C
Molecule Weight
202.37
Canonical Smiles
CC1=CCC2(CC=CC(C23C1C3)(C)C)C
Herb Alias Names
2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa[j]naphthalene2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa(j)naphthaleneQ6788010724048-40-6
Molecular Weight
202.170
Molecular Weight
202.33 g/mol
Molecular Formula
C15H22
Molecular Formula
C15H22
Molecular Formula
C15H22
Num Rotatable Bonds
0
Link Ingredient Id
4331.0
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.548