ITCMDBv1
IngredientID 807

24-ethylidene lophenol

C30H50O

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
807
Core Entity Id
4091
Source Entity Count
1
Preferred Name
24-ethylidene lophenol
Name En
Pubchem Id
101614269
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@](C([H])([H])[H])([H])C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])[H])\C([H])(C([H])([H ])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula
C30H50O
Molecular Weight
426.7290
Inchikey
MPTIJFTWLPEOOP-JUVNTQDTSA-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/h8,19-21,24-26,28,31H,9-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,28+,29-,30+/m1/s1
Isomeric Smiles
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C
Cas Id
Ob Score
Mol Logp
8.3350
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
24-Ethylidene Lophenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
24-Ethylidene Lophenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-Ethylidene lophenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-ethylidene lophenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24-ethylidene lophenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-ethylidene lophenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
71418-13-8
Role
alias
Source
HERB_v2
Preferred
No
Name
71418-13-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201199139
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201199139
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasta-8,24(28)-dien-3-ol, 4-methyl-, (3I(2),4I+/-,5I+/-,24Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasta-8,24(28)-dien-3-ol, 4-methyl-, (3I(2),4I+/-,5I+/-,24Z)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

71418-13-8DTXSID201199139Stigmasta-8,24(28)-dien-3-ol, 4-methyl-, (3I(2),4I+/-,5I+/-,24Z)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004389
Tcmid
7449
Sym Map
SMIT20770
Pub Chem
101614269
Tcmbank
TCMBANKIN021026TCMBANKIN055929
Etcm Ingredient
24-Ethylidene lophenol
Itcmdb Generated
ITX-INGREDIENT-A7EB3F5F2EB5ITX-INGREDIENT-AF9EDBB38118ITX-INGREDIENT-ED8BC3890CB4

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/h8,19-21,24-26,28,31H,9-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,28+,29-,30+/m1/s1
Mol Wt
426.7290000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@](C([H])([H])[H])([H])C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])[H])\C([H])(C([H])([H ])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H]CC=C(CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C(C)C
Mol Log P
8.335000000000008
Version
v2
In Ch Ikey
MPTIJFTWLPEOOP-JUVNTQDTSA-N
Suppress
0
Tcm Name
甘蔗
Tcm Name2
GAN ZHE
Mol2 Path
/TCM_database/2003_3d_all/2934.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Sweetcane Culm
Drug Likeness
0.438
Num Hacceptors
1
Isomeric Smiles
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C
Canonical Smiles
CC=C(CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C(C)C
Herb Alias Names
DTXSID201199139Stigmasta-8,24(28)-dien-3-ol, 4-methyl-, (3I(2),4I+/-,5I+/-,24Z)-71418-13-8
Molecular Weight
426.390
Molecular Weight
426.7 g/mol
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.506
Quantitative Estimate Of Drug Likeness（Qed）
0.438