Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24829
- Core Entity Id
- 30793
- Source Entity Count
- 1
- Preferred Name
- Longikaurin e
- Name En
- Pubchem Id
- 137706382
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(=O)C2=C
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- VLCMAXYGZMNIMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3
- Isomeric Smiles
- CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.9756
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longikaurin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longikaurin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longikaurin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longikaurin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长管香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GUAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longtube Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
11alpha-Acetoxy-7alpha,20-epoxy-6beta,7-dihydroxykaur-16-en-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
11alpha-Acetoxy-7alpha,20-epoxy-6beta,7-dihydroxykaur-16-en-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
77949-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
77949-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948785
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948785
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-65051
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-65051
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8.0^{1,11.0^{2,8]octadecan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8.0^{1,11.0^{2,8]octadecan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长管香茶菜CHANG GUAN XIANG CHA CAILongtube Rabdosia(9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl) acetate11alpha-Acetoxy-7alpha,20-epoxy-6beta,7-dihydroxykaur-16-en-15-one77949-42-9AKOS032948785DA-65051[(1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8.0^{1,11.0^{2,8]octadecan-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033508
Tcmid
12955
Pub Chem
13770638214395566
Tcmbank
TCMBANKIN042414
Etcm Ingredient
Longikaurin E
Itcmdb Generated
ITX-INGREDIENT-F3970D75047B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3
Mol Wt
390.4760000000002
Mol Log P
1.9756
In Ch Ikey
VLCMAXYGZMNIMT-UHFFFAOYSA-N
Tcm Name
长管香茶菜
Tcm Name2
CHANG GUAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12961.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Longtube Rabdosia
Drug Likeness
0.525
Num Hacceptors
6
Isomeric Smiles
CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(=O)C2=C
Herb Alias Names
77949-42-9(9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl) acetate11alpha-Acetoxy-7alpha,20-epoxy-6beta,7-dihydroxykaur-16-en-15-oneAKOS032948785DA-65051[(1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8.0^{1,11.0^{2,8]octadecan-3-yl] acetate
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.376
Quantitative Estimate Of Drug Likeness（Qed）
0.525