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: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35393
- Core Entity Id
- 42528
- Source Entity Count
- 1
- Preferred Name
- Torulene
- Name En
- Pubchem Id
- 5281253
- Smiles Canonical
- CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C)C)C
- Molecular Formula
- C40H54
- Molecular Weight
- 534.8720
- Inchikey
- AIBOHNYYKWYQMM-MXBSLTGDSA-N
- Inchi
- InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
- Isomeric Smiles
- CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C
- Cas Id
- 547-23-9
- Ob Score
- 33.4896
- Mol Logp
- 12.5479
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Torulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Torulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Torulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Torulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Torulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Occurs in many fungi
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(3'E)-3',4'-didehydro-beta,psi-carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3'E)-3',4'-didehydro-beta,psi-carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
547-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
547-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7KKR9CWX9P
Role
alias
Source
itcmdb_public
Preferred
No
Name
7KKR9CWX9P
Role
alias
Source
HERB_v2
Preferred
No
Name
ALL-TRANS-TORULENE
Role
alias
Source
HERB_v2
Preferred
No
Name
ALL-TRANS-TORULENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9638
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9638
Role
alias
Source
itcmdb_public
Preferred
No
Name
Torulin
Role
alias
Source
HERB_v2
Preferred
No
Name
Torulin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7KKR9CWX9P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7KKR9CWX9P
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta,psi-Carotene, 3',4'-didehydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,psi-Carotene, 3',4'-didehydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
torulene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Occurs in many fungi(3'E)-3',4'-didehydro-beta,psi-carotene2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene547-23-97KKR9CWX9PALL-TRANS-TORULENECHEBI:9638TorulinUNII-7KKR9CWX9Pbeta,psi-Carotene, 3',4'-didehydro-
Cross References
Trusted external identifiers retained for this final record.
Cas
547-23-9
Herb
HBIN046584
Tcmid
21451
Tcmsp
MOL012617
Sym Map
SMIT13358SMIT17962
Pub Chem
5281253
Tcmbank
TCMBANKIN047296
Etcm Ingredient
Torulene
Itcmdb Generated
ITX-INGREDIENT-B73B4D36FE9D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
Mol Wt
534.8720000000003
Cas Id
547-23-9
Mol Log P
12.54789999999998
Version
v1,v2
In Ch Ikey
AIBOHNYYKWYQMM-MXBSLTGDSA-N
Ob Score
33.48960333.4896030633.49
Suppress
1
Tcm Name2
Occurs in many fungi
Mol2 Path
/TCM_database/2007_3d_all/21467.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.218
Num Hacceptors
0
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C
Molecule Weight
534.94
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C)C)C
Herb Alias Names
Torulin547-23-97KKR9CWX9PALL-TRANS-TORULENEUNII-7KKR9CWX9P2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexenebeta,psi-Carotene, 3',4'-didehydro-CHEBI:9638(3'E)-3',4'-didehydro-beta,psi-carotene
Molecular Weight
534.420
Molecular Weight
534.86
Molecular Formula
C40H54
Molecular Formula
C40H54
Num Rotatable Bonds
12
Link Ingredient Id
13358.0
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.218