Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25011
- Core Entity Id
- 30995
- Source Entity Count
- 1
- Preferred Name
- Lungshengenin e
- Name En
- Pubchem Id
- 20056112
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(CC(C(C(C4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)C)C(C2=C)OC(=O)C
- Molecular Formula
- C28H38O9
- Molecular Weight
- 518.6030
- Inchikey
- CSSFHCNGJKKNKZ-XUKUEXQNSA-N
- Inchi
- InChI=1S/C28H38O9/c1-13-18-9-20(34-14(2)29)23-27(8)12-21(35-15(3)30)25(37-17(5)32)26(6,7)22(27)19(33)11-28(23,10-18)24(13)36-16(4)31/h18,20-25H,1,9-12H2,2-8H3/t18-,20+,21+,22-,23+,24-,25+,27-,28+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3208
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lungshengenin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lungshengenin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lungshengenin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lungshengenin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033721
Tcmid
13074
Pub Chem
20056112
Tcmbank
TCMBANKIN034696
Etcm Ingredient
Lungshengenin E
Itcmdb Generated
ITX-INGREDIENT-2522504937F0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O9/c1-13-18-9-20(34-14(2)29)23-27(8)12-21(35-15(3)30)25(37-17(5)32)26(6,7)22(27)19(33)11-28(23,10-18)24(13)36-16(4)31/h18,20-25H,1,9-12H2,2-8H3/t18-,20+,21+,22-,23+,24-,25+,27-,28+/m1/s1
Mol Wt
518.6030000000004
Smiles
CC(=O)OC1CC2CC3(C1C4(CC(C(C(C4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)C)C(C2=C)OC(=O)C
Mol Log P
3.320800000000001
In Ch Ikey
CSSFHCNGJKKNKZ-XUKUEXQNSA-N
Num Hdonors
0
Drug Likeness
0.313
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(CC(C(C(C4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)C)C(C2=C)OC(=O)C
Molecular Weight
518.250
Molecular Weight
518.6 g/mol
Molecular Formula
C28H38O9
Molecular Formula
C28H38O9
Molecular Formula
C28H38O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.480
Quantitative Estimate Of Drug Likeness（Qed）
0.313