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
- 25009
- Core Entity Id
- 30993
- Source Entity Count
- 1
- Preferred Name
- Lungshengenin c
- Name En
- Pubchem Id
- 10096530
- Smiles Canonical
- CC(=O)OC1CC2(C3C(CC4CC3(CC(C2C(C1OC(=O)C)(C)C)OC(=O)C)C(=O)C4=C)O)C
- Molecular Formula
- C26H36O8
- Molecular Weight
- 476.5660
- Inchikey
- KURREVPYCWFCNL-FNAXQBPKSA-N
- Inchi
- InChI=1S/C26H36O8/c1-12-16-8-17(30)20-25(7)10-19(33-14(3)28)23(34-15(4)29)24(5,6)21(25)18(32-13(2)27)11-26(20,9-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17+,18+,19+,20+,21-,23+,25+,26+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[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)OC(=O)C)C(=O)C4=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7500
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lungshengenin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lungshengenin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lungshengenin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lungshengenin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,3S,4S,6R,7S,9S,10S,11S,13S)-3,6-diacetyloxy-11-hydroxy-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
202344-43-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
202344-43-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL522144
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522144
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,4S,6R,7S,9S,10S,11S,13S)-3,6-diacetyloxy-11-hydroxy-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
Name
龙胜香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG SHENG XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longshen Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,3S,4S,6R,7S,9S,10S,11S,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate202344-43-2CHEMBL522144[(1S,3S,4S,6R,7S,9S,10S,11S,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate龙胜香茶菜LONG SHENG XIANG CHA CAILongshen Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033719
Npass
NPC252614
Tcmid
13072
Pub Chem
10096530
Tcmbank
TCMBANKIN005914TCMBANKIN056391
Etcm Ingredient
Lungshengenin C
Itcmdb Generated
ITX-INGREDIENT-8B747D7C4602ITX-INGREDIENT-A66525AA6EA9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O8/c1-12-16-8-17(30)20-25(7)10-19(33-14(3)28)23(34-15(4)29)24(5,6)21(25)18(32-13(2)27)11-26(20,9-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17+,18+,19+,20+,21-,23+,25+,26+/m1/s1
Mol Wt
476.5660000000003
Smiles
CC(=O)OC1CC2(C3C(CC4CC3(CC(C2C(C1OC(=O)C)(C)C)OC(=O)C)C(=O)C4=C)O)C
Mol Log P
2.750000000000001
In Ch Ikey
KURREVPYCWFCNL-FNAXQBPKSA-N
Tcm Name
龙胜香茶菜
Tcm Name2
LONG SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/4995.mol2
Reference
690
Num Hdonors
1
Tcm Name En
Longshen Rabdosia
Drug Likeness
0.376
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1C[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)OC(=O)C)C(=O)C4=C)O)C
Canonical Smiles
CC(=O)OC1CC2(C3C(CC4CC3(CC(C2C(C1OC(=O)C)(C)C)OC(=O)C)C(=O)C4=C)O)C
Herb Alias Names
((1S,3S,4S,6R,7S,9S,10S,11S,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1S,3S,4S,6R,7S,9S,10S,11S,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL522144202344-43-2
Molecular Weight
476.240
Molecular Weight
476.6 g/mol
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.353
Quantitative Estimate Of Drug Likeness（Qed）
0.376