Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35315
- Core Entity Id
- 42441
- Source Entity Count
- 1
- Preferred Name
- Tirucallane
- Name En
- Pubchem Id
- 12312922
- Smiles Canonical
- CC(C)CCCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCCC4(C)C)C)C)C
- Molecular Formula
- C30H54
- Molecular Weight
- 414.7620
- Inchikey
- ZQIOPEXWVBIZAV-RSKDDJKESA-N
- Inchi
- InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C
- Cas Id
- Ob Score
- 44.0159
- Mol Logp
- 9.5240
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tirucallane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tirucallane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tirucallane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tirucallane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tirucallane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(13.ALPHA.,14.BETA.,17.ALPHA.,20S)-LANOSTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13alpha,14beta,17alpha,20S)-lanostane
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-Pentamethyl-17-((2S)-6-methylheptan-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-Pentamethyl-17-((2S)-6-methylheptan-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
2151853-72-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2151853-72-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:73301
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:73301
Role
alias
Source
itcmdb_public
Preferred
No
Name
CWP59NF9TF
Role
alias
Source
itcmdb_public
Preferred
No
Name
CWP59NF9TF
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanostane, (13alpha,14beta,17alpha,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanostane, (13alpha,14beta,17alpha,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CWP59NF9TF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CWP59NF9TF
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(13.ALPHA.,14.BETA.,17.ALPHA.,20S)-LANOSTANE(13alpha,14beta,17alpha,20S)-lanostane(5S,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-Pentamethyl-17-((2S)-6-methylheptan-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene2151853-72-2CHEBI:73301CWP59NF9TFLanostane, (13alpha,14beta,17alpha,20S)-UNII-CWP59NF9TF
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046489
Tcmsp
MOL006270
Sym Map
SMIT07916
Pub Chem
12312922
Tcmbank
TCMBANKIN028166
Etcm Ingredient
tirucallane
Itcmdb Generated
ITX-INGREDIENT-FD8F8F3C0D8D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30+/m0/s1
Mol Wt
414.7620000000003
Smiles
CC(C)CCCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCCC4(C)C)C)C)C
Mol Log P
9.524
Version
v1,v2
In Ch Ikey
ZQIOPEXWVBIZAV-RSKDDJKESA-N
Ob Score
44.0159419244.01594244.016
Suppress
0
Num Hdonors
0
Drug Likeness
0.42
Num Hacceptors
0
Isomeric Smiles
C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C
Molecule Weight
426.8
Canonical Smiles
CC(C)CCCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCCC4(C)C)C)C)C
Herb Alias Names
CWP59NF9TF(13alpha,14beta,17alpha,20S)-lanostaneUNII-CWP59NF9TF2151853-72-2CHEBI:73301Lanostane, (13alpha,14beta,17alpha,20S)-(5S,8R,9S,10R,13S,14R,17S)-4,4,10,13,14-Pentamethyl-17-((2S)-6-methylheptan-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene(13.ALPHA.,14.BETA.,17.ALPHA.,20S)-LANOSTANELANOSTANE, (13.ALPHA.,14.BETA.,17.ALPHA.,20S)-
Molecular Weight
414.420
Molecular Weight
414.7 g/mol
Molecular Formula
C30H54
Molecular Formula
C30H54
Molecular Formula
C30H54
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.383
Quantitative Estimate Of Drug Likeness（Qed）
0.420