ITCMDBv1
IngredientID 24174

Lanosterol

C30H50O

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24174
Core Entity Id
30055
Source Entity Count
1
Preferred Name
Lanosterol
Name En
Pubchem Id
246983
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H] )C2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C30H50O
Molecular Weight
426.7290
Inchikey
CAHGCLMLTWQZNJ-BQNIITSRSA-N
Inchi
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Cas Id
Ob Score
Mol Logp
8.4791
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.4470
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Lanosterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lanosterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lanosterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lanosterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lanosterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三角叶薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN JIAO YE SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deltoid Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta)-lanosta-8,24-dien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta)-lanosta-8,24-dien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
79-63-0
Role
alias
Source
HERB_v2
Preferred
No
Name
79-63-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Botalan base 138
Role
alias
Source
itcmdb_public
Preferred
No
Name
Botalan base 138
Role
alias
Source
HERB_v2
Preferred
No
Name
Kryptosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kryptosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosta-8,24-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosta-8,24-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanosta-8,24-dienol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosta-8,24-dienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanostereol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanostereol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanosterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanster
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanster
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-Hydroxy-8,24-lanostadiene
Role
alias
Source
TCMBank
Preferred
No
Name
4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
8,24-Lanostadien-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
C01724
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16521
Role
alias
Source
TCMBank
Preferred
No
Name
Cholesta-8,24-dien-3-ol, 4,4,14-trimethyl-, (3.beta.,5.alpha.)-
Role
alias
Source
TCMBank
Preferred
No
Name
L1504_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
L5768_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
LAN
Role
alias
Source
TCMBank
Preferred
No
Name
LANOSTEROL
Role
alias
Source
TCMBank
Preferred
No
Name
LMST01010017
Role
alias
Source
TCMBank
Preferred
No
Name
Lanosta-8,24-dien-3-ol, (3.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC60677
Role
alias
Source
TCMBank
Preferred
No
Name
ST5309405
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03870056
Role
alias
Source
TCMBank
Preferred
No
Name
lanosta-8,24-dien-3beta-ol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

三角叶薯蓣SAN JIAO YE SHU YUDeltoid Yam(3beta)-lanosta-8,24-dien-3-ol79-63-0Botalan base 138KryptosterolLanosta-8,24-dien-3beta-olLanosta-8,24-dienolLanostereolLanosterinLanster(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol3beta-Hydroxy-8,24-lanostadiene4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol8,24-Lanostadien-3beta-olC01724CHEBI:16521Cholesta-8,24-dien-3-ol, 4,4,14-trimethyl-, (3.beta.,5.alpha.)-L1504_SIGMAL5768_SIGMALANLMST01010017Lanosta-8,24-dien-3-ol, (3.beta.)-NSC60677ST5309405ZINC03870056

Cross References

Trusted external identifiers retained for this final record.

Cas
79-63-0
Herb
HBIN032632HBIN032602
Npass
NPC202642
Tcmid
12483
Tcmsp
MOL001979
Sym Map
SMIT16241SMIT04309
Tcm Id
1520315204
Pub Chem
246983
Tcmbank
TCMBANKIN052741TCMBANKIN059352
Etcm Ingredient
Lanosterol
Itcmdb Generated
ITX-INGREDIENT-522632DAC105ITX-INGREDIENT-AB4C63DDA185

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
Mol Wt
426.7290000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H] )C2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
8.479100000000006
Version
v1,v2
In Ch Ikey
CAHGCLMLTWQZNJ-BQNIITSRSA-N
Suppress
0
Tcm Name
三角叶薯蓣
Tcm Name2
SAN JIAO YE SHU YU
Mol2 Path
/TCM_database/2003_3d_all/4811.mol2
Reference
6, 658, 660
Num Hdonors
1
Tcm Name En
Deltoid Yam
Drug Likeness
0.447
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Canonical Smiles
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
Herb Alias Names
79-63-0LanosterinLansterBotalan base 138Lanosta-8,24-dienol(3beta)-lanosta-8,24-dien-3-olKryptosterolLanosta-8,24-dien-3beta-olLanostereol
Molecular Weight
426.390
Molecular Weight
426.72 g/mol
Molecule Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.760
Quantitative Estimate Of Drug Likeness（Qed）
0.447