ITCMDBv1
IngredientID 10453

Citrostadienol

C30H50O

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Herb: 12Ingredient: 1Target: 10Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10453
Core Entity Id
14780
Source Entity Count
1
Preferred Name
Citrostadienol
Name En
Pubchem Id
625305
Smiles Canonical
CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
Molecular Formula
C30H50O
Molecular Weight
426.7290
Inchikey
LPZCCMIISIBREI-JXMPMKKESA-N
Inchi
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1
Isomeric Smiles
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C
Cas Id
474-40-8
Ob Score
43.2810
Mol Logp
8.1909
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Citrostadienol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sitosterol Alpha1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-sitosterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-sitosterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Citrostadienol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Citrostadienol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Citrostadienol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Citrostadienol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sitosterol Alpha1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sitosterol alpha1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sitosterol alpha1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sitosterol alpha1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z)-24-ethylidenelophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-24-ethylidenelophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.1-Sitosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Ethylidenelophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
24-Ethylidenelophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
474-40-8
Role
alias
Source
HERB_v2
Preferred
No
Name
474-40-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-SITOSTEROL
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-SITOSTEROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citrastadienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citrastadienol
Role
alias
Source
HERB_v2
Preferred
No
Name
Citrostadienol
Role
alias
Source
HERB_v2
Preferred
No
Name
Citrostadienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sitosterol alpha1
Role
alias
Source
HERB_v2
Preferred
No
Name
Sitosterol alpha1
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U71X1M7968
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U71X1M7968
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha1-Sitosterol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sitosterol Alpha1Alpha-sitosterol(Z)-24-ethylidenelophenol.alpha.1-Sitosterol24-Ethylidenelophenol474-40-8CitrastadienolUNII-U71X1M7968alpha1-Sitosterol

Cross References

Trusted external identifiers retained for this final record.

Cas
474-40-8
Herb
HBIN015675HBIN021005HBIN044161
Npass
NPC189883
Tcmid
1996625283377339763
Tcmsp
MOL001323MOL012888
Sym Map
SMIT00850SMIT03763
Tcm Id
21516
Pub Chem
625305917465919548595
Tcmbank
TCMBANKIN059402
Etcm Ingredient
Citrostadienol
Itcmdb Generated
ITX-INGREDIENT-E6C651662BB6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1
Mol Wt
426.7290000000002
Smiles
CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
Mol Log P
8.190900000000008
Version
v1,v2
In Ch Ikey
LPZCCMIISIBREI-JXMPMKKESA-N
Ob Score
43.28143.2812743.28127042
Suppress
0
Num Hdonors
1
Drug Likeness
0.439
Num Hacceptors
1
Isomeric Smiles
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C
Molecule Weight
426.8
Canonical Smiles
CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
Herb Alias Names
Citrostadienolalpha1-Sitosterol474-40-8Citrastadienol24-EthylidenelophenolSitosterol alpha1(Z)-24-ethylidenelophenol.alpha.1-SitosterolUNII-U71X1M7968
Molecular Weight
426.390
Molecular Weight
426.72
Molecule Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.439