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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17903
- Core Entity Id
- 23074
- Source Entity Count
- 1
- Preferred Name
- Effusanin a
- Name En
- Pubchem Id
- 34174827
- Smiles Canonical
- CC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- PXLVZESUZUOWAJ-SLMDOUBJSA-N
- Inchi
- InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1
- Isomeric Smiles
- CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4048
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Effusanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Effusanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Effusanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
effusanin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,5R,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5R,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
30220-43-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
30220-43-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962115
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962115
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2407387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2407387
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024240
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024240
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-73017
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-73017
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3798
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3798
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-15-one, 7,20-epoxy-1,6,7-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-en-15-one, 7,20-epoxy-1,6,7-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xerophilusin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
xerophilusin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,5R,8S,9R,10S,11R,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5R,8S,9R,10S,11R,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
304642-95-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL252924
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,5R,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one30220-43-0AKOS032962115CHEMBL2407387CS-0024240DA-73017HY-N3798Kaur-16-en-15-one, 7,20-epoxy-1,6,7-trihydroxy-Xerophilusin I(1S,2S,5R,8S,9R,10S,11R,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one(1S,2S,5R,8S,9R,10S,11R,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one304642-95-3CHEMBL252924
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024889HBIN048491
Npass
NPC130511NPC307660
Tcmid
670922777
Pub Chem
3417482711057179
Tcmbank
TCMBANKIN038564TCMBANKIN026859
Etcm Ingredient
Effusanin AXerophilusin I
Itcmdb Generated
ITX-INGREDIENT-DFDBE69096ABITX-INGREDIENT-98F5E09D8497
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1
Mol Wt
348.439
Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
Mol Log P
1.4048
In Ch Ikey
PXLVZESUZUOWAJ-SLMDOUBJSA-N
Mol2 Path
/TCM_database/2007_3d_all/06710.mol2
Reference
4067, 5348
Num Hdonors
3
Drug Likeness
0.576
Num Hacceptors
5
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
Herb Alias Names
30220-43-0(1S,2S,5R,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one(1S,2S,5R,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-oneCHEMBL2407387HY-N3798AKOS032962115DA-73017CS-0024240Kaur-16-en-15-one, 7,20-epoxy-1,6,7-trihydroxy-
Molecular Weight
348.190
Molecular Weight
348.4 g/mol
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.883
Quantitative Estimate Of Drug Likeness（Qed）
0.576