ITCMDBv1
IngredientID 33161

Shiromodiol diacetate

C19H30O5

Back to Browse

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: 3Ingredient: 1Target: 9Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33161
Core Entity Id
40052
Source Entity Count
1
Preferred Name
Shiromodiol diacetate
Name En
Pubchem Id
13559439
Smiles Canonical
CC1=CCCC2(C(O2)C(C(C(C1)OC(=O)C)C(C)C)OC(=O)C)C
Molecular Formula
C19H30O5
Molecular Weight
338.4440
Inchikey
DRGFRBPYLMWXJS-RUQCQGRMSA-N
Inchi
InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19-/m0/s1
Isomeric Smiles
C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C
Cas Id
130695-59-9
Ob Score
13.2730
Mol Logp
3.4097
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.4480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Shiromodiol Diacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shiromodiol diacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shiromodiol diacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shiromodiol diacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
shiromodiol diacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,3R,4S,6E,10S)-6,10-Dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diyl diacetate
Role
alias
Source
TCMBank
Preferred
No
Name
20071-58-3
Role
alias
Source
HERB_v2
Preferred
No
Name
20071-58-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
20071-58-3
Role
alias
Source
TCMBank
Preferred
No
Name
C09725
Role
alias
Source
HERB_v2
Preferred
No
Name
C09725
Role
alias
Source
TCMBank
Preferred
No
Name
C09725
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9136
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9136
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9136
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1980398
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1980398
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1980398
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20543843
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20543843
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20543843
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-707626
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC707626
Role
alias
Source
TCMBank
Preferred
No
Name
NSC707626
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108287
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108287
Role
alias
Source
HERB_v2
Preferred
No
Name
Shiromodiol diacetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2R,3R,4S,6E,10S)-2-acetoxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,3R,4S,6E,10S)-6,10-Dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diyl diacetate20071-58-3C09725CHEBI:9136CHEMBL1980398DTXSID20543843NSC-707626NSC707626Q27108287[(1S,2R,3R,4S,6E,10S)-2-acetoxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate[(1S,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
130695-59-9
Herb
HBIN043929
Npass
NPC93213
Tcmid
19822
Tcmsp
MOL010480
Sym Map
SMIT00778
Pub Chem
13559439
Tcmbank
TCMBANKIN030853
Etcm Ingredient
Shiromodiol diacetate
Itcmdb Generated
ITX-INGREDIENT-5FB4D4AEB910

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19-/m0/s1
Mol Wt
338.4440000000001
Cas Id
130695-59-9
Smiles
CC1=CCCC2(C(O2)C(C(C(C1)OC(=O)C)C(C)C)OC(=O)C)C
Mol Log P
3.409700000000003
Version
v1,v2
In Ch Ikey
DRGFRBPYLMWXJS-RUQCQGRMSA-N
Ob Score
13.27313.27333313.2733333
Suppress
0
Num Hdonors
0
Drug Likeness
0.448
Num Hacceptors
5
Isomeric Smiles
C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C
Molecule Weight
338.49
Canonical Smiles
CC1=CCCC2(C(O2)C(C(C(C1)OC(=O)C)C(C)C)OC(=O)C)C
Herb Alias Names
20071-58-3CHEBI:9136NSC707626NSC-707626C09725[(1S,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetateCHEMBL1980398DTXSID20543843Q27108287
Molecular Weight
338.210
Molecular Weight
338.44
Molecule Formula
C19H30O5
Molecular Formula
C19H30O5
Molecular Formula
C19H30O5
Molecular Formula
C19H30O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.448