ITCMDBv1
IngredientID 869

24-methylenecycloartanol ferulate

C41H60O4

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
869
Core Entity Id
4160
Source Entity Count
1
Preferred Name
24-methylenecycloartanol ferulate
Name En
Pubchem Id
10793902
Smiles Canonical
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
Molecular Formula
C41H60O4
Molecular Weight
616.9270
Inchikey
JBSUVXVGZSMGDJ-YVMHCORFSA-N
Inchi
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34+,35+,38-,39+,40-,41+/m1/s1
Isomeric Smiles
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
Cas Id
469-36-3
Ob Score
22.0369
Mol Logp
10.3934
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
9
Drug Likeness
0.1700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
24-Methylene cycloartanol ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-Methylenecycloartanol Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-Methylenecycloartanol ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-methylenecycloartanol ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-methylenecycloartanol ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24-Methylene-5alpha-cycloartan-3beta-ol (Z)-3-(3-methoxy-4-hydroxyphenyl)acrylat
Role
alias
Source
TCMBank
Preferred
No
Name
24-Methylenecycloartanol, cis-ferulate
Role
alias
Source
TCMBank
Preferred
No
Name
24-Methylenecycloartenol Ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Methylenecycloartenol Ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
24-methylene cycloartanol ferulate
Role
alias
Source
TCMBank
Preferred
No
Name
24-methylenecycloartanyl ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
24-methylenecycloartanyl ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
469-36-3
Role
alias
Source
HERB_v2
Preferred
No
Name
469-36-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,19-Cyclolanostan-3-ol, 24-methylene-, 3-[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (3.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL226006
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL226006
Role
alias
Source
itcmdb_public
Preferred
No
Name
HF5P8298M3
Role
alias
Source
HERB_v2
Preferred
No
Name
HF5P8298M3
Role
alias
Source
itcmdb_public
Preferred
No
Name
JBSUVXVGZSMGDJ-UQFIVECLSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ORYZANOL C [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ORYZANOL C [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oryzanol C
Role
alias
Source
HERB_v2
Preferred
No
Name
Oryzanol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HF5P8298M3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HF5P8298M3
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

24-Methylene cycloartanol ferulate24-Methylene-5alpha-cycloartan-3beta-ol (Z)-3-(3-methoxy-4-hydroxyphenyl)acrylat24-Methylenecycloartanol, cis-ferulate24-Methylenecycloartenol Ferulate24-methylenecycloartanyl ferulate469-36-39,19-Cyclolanostan-3-ol, 24-methylene-, 3-[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (3.beta.)-CHEMBL226006HF5P8298M3JBSUVXVGZSMGDJ-UQFIVECLSA-NORYZANOL C [MI]Oryzanol CUNII-HF5P8298M3[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
469-36-3
Herb
HBIN004462
Npass
NPC47268
Tcmid
14346
Tcmsp
MOL009616
Sym Map
SMIT01157
Pub Chem
107939029920169
Tcmbank
TCMBANKIN015524
Etcm Ingredient
24-Methylene cycloartanol ferulate
Itcmdb Generated
ITX-INGREDIENT-19BE61A84364

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34+,35+,38-,39+,40-,41+/m1/s1
Mol Wt
616.9270000000004
Cas Id
469-36-3
Smiles
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
Mol Log P
10.39339999999999
Version
v1,v2
In Ch Ikey
JBSUVXVGZSMGDJ-YVMHCORFSA-N
Ob Score
22.0368745822.03687522.037
Suppress
0
Num Hdonors
1
Drug Likeness
0.17
Num Hacceptors
4
Isomeric Smiles
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
Molecule Weight
617.01
Canonical Smiles
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
Herb Alias Names
Oryzanol C469-36-3HF5P8298M324-methylenecycloartanyl ferulateUNII-HF5P8298M3[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate24-Methylenecycloartenol FerulateORYZANOL C [MI]CHEMBL226006
Molecular Weight
616.450
Molecular Weight
616.91
Molecule Formula
C41H60O4
Molecular Formula
C41H60O4
Molecular Formula
C41H60O4
Molecular Formula
C41H60O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.865
Quantitative Estimate Of Drug Likeness（Qed）
0.170