ITCMDBv1
IngredientID 17907

Effusanin e

C20H28O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17907
Core Entity Id
23079
Source Entity Count
1
Preferred Name
Effusanin e
Name En
Pubchem Id
24721137
Smiles Canonical
CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C
Molecular Formula
C20H28O6
Molecular Weight
364.4380
Inchikey
HLVWYILWVYNUAJ-LBQBBFOZSA-N
Inchi
InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11-,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]2[C@@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C
Cas Id
Ob Score
Mol Logp
0.3756
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.4630
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Effusanin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Effusanin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Effusanin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Effusanin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山地香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN DI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montane Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-Tetrahydroxy-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,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-Tetrahydroxy-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,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1?,?.0(1),(1)(1).0(2),?]octadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1?,?.0(1),(1)(1).0(2),?]octadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
76470-15-0
Role
alias
Source
HERB_v2
Preferred
No
Name
76470-15-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761657
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761657
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0227107
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0227107
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9983
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9983
Role
alias
Source
HERB_v2
Preferred
No
Name
Lasiodonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
粗果香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU GUO XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roughfruit Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-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
38602-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962699
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024133
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3400
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

山地香茶菜SHAN DI XIANG CHA CAIMontane Rabdosia(1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one(1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1?,?.0(1),(1)(1).0(2),?]octadecan-7-one76470-15-0AKOS040761657CS-0227107HY-N9983Lasiodonin粗果香茶菜CU GUO XIANG CHA CAIRoughfruit Rabdosia*(1S,2S,3S,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one38602-52-7AKOS032962699CS-0024133HY-N3400

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024893HBIN032697
Npass
NPC304138
Tcmid
671312531
Pub Chem
24721137101306849137794971
Tcmbank
TCMBANKIN049159TCMBANKIN039767
Etcm Ingredient
Effusanin ELasiodonin
Itcmdb Generated
ITX-INGREDIENT-9B7DCE1E8508ITX-INGREDIENT-0840A765D9DF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,18+,19+,20-/m1/s1
Mol Wt
364.438
Mol Log P
0.3756
In Ch Ikey
HLVWYILWVYNUAJ-LBQBBFOZSA-N
Tcm Name
山地香茶菜
Tcm Name2
SHAN DI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/06714.mol2
Reference
3808, 4067, 5348
Num Hdonors
4
Tcm Name En
Montane Rabdosia
Drug Likeness
0.463
Num Hacceptors
6
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C
Herb Alias Names
76470-15-0(1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-oneHY-N9983AKOS040761657CS-0227107(1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1?,?.0(1),(1)(1).0(2),?]octadecan-7-one
Molecular Weight
364.190
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.690
Quantitative Estimate Of Drug Likeness（Qed）
0.463