Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25007
- Core Entity Id
- 30991
- Source Entity Count
- 1
- Preferred Name
- Lungshengenin a
- Name En
- Pubchem Id
- 44566343
- Smiles Canonical
- CC(=O)OC1C(C2(C3C(CC4CC3(CC(C2C(C1OC(=O)C)(C)C)O)C(=O)C4=C)O)C)O
- Molecular Formula
- C24H34O8
- Molecular Weight
- 450.5280
- Inchikey
- GRDIRFUOXYDIBN-DZSYXTQLSA-N
- Inchi
- InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)17(15(28)9-24(18,8-13)19(10)29)22(4,5)21(32-12(3)26)16(20(23)30)31-11(2)25/h13-18,20-21,27-28,30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,20+,21+,23-,24+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C([C@H]1OC(=O)C)(C)C)O)C(=O)C4=C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1500
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lungshengenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lungshengenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lungshengenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lungshengenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
118045-37-7
Role
alias
Source
HERB_v2
Preferred
No
Name
118045-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL524144
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL524144
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate118045-37-7CHEMBL524144[(1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033717
Npass
NPC301787
Tcmid
13070
Pub Chem
44566343
Tcmbank
TCMBANKIN032758
Etcm Ingredient
Lungshengenin A
Itcmdb Generated
ITX-INGREDIENT-185FF8842965
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)17(15(28)9-24(18,8-13)19(10)29)22(4,5)21(32-12(3)26)16(20(23)30)31-11(2)25/h13-18,20-21,27-28,30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,20+,21+,23-,24+/m1/s1
Mol Wt
450.5280000000002
Smiles
CC(=O)OC1C(C2(C3C(CC4CC3(CC(C2C(C1OC(=O)C)(C)C)O)C(=O)C4=C)O)C)O
Mol Log P
1.149999999999999
In Ch Ikey
GRDIRFUOXYDIBN-DZSYXTQLSA-N
Num Hdonors
3
Drug Likeness
0.422
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C([C@H]1OC(=O)C)(C)C)O)C(=O)C4=C)O)C)O
Canonical Smiles
CC(=O)OC1C(C2(C3C(CC4CC3(CC(C2C(C1OC(=O)C)(C)C)O)C(=O)C4=C)O)C)O
Herb Alias Names
((1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL524144118045-37-7
Molecular Weight
492.240
Molecular Formula
C26H36O9
Molecular Formula
C24H34O8
Molecular Formula
C24H34O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.370
Quantitative Estimate Of Drug Likeness（Qed）
0.343