Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22032
- Core Entity Id
- 27674
- Source Entity Count
- 1
- Preferred Name
- Ilekudinol c
- Name En
- Pubchem Id
- 100976752
- Smiles Canonical
- CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CCC(C5(C)C)O)CO)C)CO
- Molecular Formula
- C30H52O3
- Molecular Weight
- 460.7430
- Inchikey
- JMNQTRJSJDWHIR-NNENYQEDSA-N
- Inchi
- InChI=1S/C30H52O3/c1-19(2)20-9-13-29(17-31)16-15-27(5)21(25(20)29)7-8-23-28(27,6)12-10-22-26(3,4)24(33)11-14-30(22,23)18-32/h19-25,31-33H,7-18H2,1-6H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)CO)C)CO
- Cas Id
- Ob Score
- 20.6909
- Mol Logp
- 6.0495
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilekudinol C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinol C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ilekudinol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ilekudinol C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ilekudinol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ilekudinol c
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030000
Tcmid
10968
Tcmsp
MOL006529
Sym Map
SMIT08133
Pub Chem
100976752
Tcmbank
TCMBANKIN039145
Etcm Ingredient
ilekudinol C
Itcmdb Generated
ITX-INGREDIENT-179ED4578F70
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H52O3/c1-19(2)20-9-13-29(17-31)16-15-27(5)21(25(20)29)7-8-23-28(27,6)12-10-22-26(3,4)24(33)11-14-30(22,23)18-32/h19-25,31-33H,7-18H2,1-6H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/m0/s1
Mol Wt
460.7430000000003
Smiles
CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CCC(C5(C)C)O)CO)C)CO
Mol Log P
6.049500000000009
Version
v1,v2
In Ch Ikey
JMNQTRJSJDWHIR-NNENYQEDSA-N
Ob Score
20.69092920.6909294620.691
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10970.mol2
Reference
2160
Num Hdonors
3
Drug Likeness
0.48
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)CO)C)CO
Molecule Weight
458.8
Canonical Smiles
CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CCC(C5(C)C)O)CO)C)CO
Molecular Weight
458.380
Molecular Weight
460.7 g/mol
Molecular Formula
C30H50O3
Molecular Formula
C30H52O3
Molecular Formula
C30H52O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.457