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
- 32890
- Core Entity Id
- 39752
- Source Entity Count
- 1
- Preferred Name
- Sculponeatin j
- Name En
- Pubchem Id
- 44566904
- Smiles Canonical
- CC12CCC3C4(C1C(O3)OC2)COC(=O)C56C4CCC(C5)C(=C)C6=O
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- VGHUWBCJSRMGIQ-MORZHRHFSA-N
- Inchi
- InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-14,16H,1,3-9H2,2H3/t11-,12-,13?,14-,16?,18+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@]12CCC3[C@@]4([C@@H]1C(O3)OC2)COC(=O)[C@]56[C@H]4CC[C@H](C5)C(=C)C6=O
- Cas Id
- Ob Score
- Mol Logp
- 2.2426
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sculponeatin J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sculponeatin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sculponeatin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sculponeatin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
卢氏冬凌草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHI DONG LING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lushien Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,9'-6,10-dioxatricyclo(5.2.1.04,8)decane)-2,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,9'-6,10-dioxatricyclo(5.2.1.04,8)decane)-2,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
477529-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
477529-69-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517010
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517010
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
卢氏冬凌草LU SHI DONG LING CAOLushien Rabdosia*(1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,9'-6,10-dioxatricyclo(5.2.1.04,8)decane)-2,11-dione477529-69-4CHEMBL517010
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043483
Npass
NPC244247
Tcmid
19564
Pub Chem
44566904
Tcmbank
TCMBANKIN046730
Etcm Ingredient
Sculponeatin J
Itcmdb Generated
ITX-INGREDIENT-F87143D20D4C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-14,16H,1,3-9H2,2H3/t11-,12-,13?,14-,16?,18+,19+,20-/m1/s1
Mol Wt
344.4070000000001
Mol Log P
2.2426
In Ch Ikey
VGHUWBCJSRMGIQ-MORZHRHFSA-N
Tcm Name
卢氏冬凌草
Tcm Name2
LU SHI DONG LING CAO
Mol2 Path
/TCM_database/2007_3d_all/19579.mol2
Reference
4732
Num Hdonors
0
Tcm Name En
Lushien Rabdosia*
Drug Likeness
0.383
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCC3[C@@]4([C@@H]1C(O3)OC2)COC(=O)[C@]56[C@H]4CC[C@H](C5)C(=C)C6=O
Canonical Smiles
CC12CCC3C4(C1C(O3)OC2)COC(=O)C56C4CCC(C5)C(=C)C6=O
Herb Alias Names
(1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,9'-6,10-dioxatricyclo(5.2.1.04,8)decane)-2,11-dione(1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2,11-dioneCHEMBL517010477529-69-4
Molecular Weight
344.160
Molecular Weight
344.4 g/mol
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.697
Quantitative Estimate Of Drug Likeness（Qed）
0.383