ITCMDBv1
IngredientID 14171

Chaparrinone

C20H26O7

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14171
Core Entity Id
18919
Source Entity Count
1
Preferred Name
Chaparrinone
Name En
Pubchem Id
73154
Smiles Canonical
CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O
Molecular Formula
C20H26O7
Molecular Weight
378.4210
Inchikey
VLYMLZRDCSQUQF-RZUZYEBMSA-N
Inchi
InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O
Cas Id
Ob Score
Mol Logp
0.1662
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
0
Drug Likeness
0.5150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chaparrinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chaparrinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chaparrinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chaparrinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Chaparrinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Chaparrinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1-beta,11-beta,12-alpha)-11,20-Epoxy-1,11,12-trihydroxypicras-3-ene-2,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1-beta,11-beta,12-alpha)-11,20-Epoxy-1,11,12-trihydroxypicras-3-ene-2,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
22611-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
22611-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHAPARRINONE B810280K028
Role
alias
Source
HERB_v2
Preferred
No
Name
CHAPARRINONE B810280K028
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3578
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3578
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 288754
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-288754
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-142261
Role
alias
Source
HERB_v2
Preferred
No
Name
TCMDC-142261
Role
alias
Source
itcmdb_public
Preferred
No
Name
樗白皮;全缘樗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHU BAI PI;QUAN YUAN CHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tree of Heaven Ailanthus Bast ;Integrifolious Ailanthus*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Chaparrinone(1-beta,11-beta,12-alpha)-11,20-Epoxy-1,11,12-trihydroxypicras-3-ene-2,16-dione(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione22611-34-3CHAPARRINONE B810280K028CHEBI:3578NSC 288754NSC-288754TCMDC-142261樗白皮;全缘樗CHU BAI PI;QUAN YUAN CHUTree of Heaven Ailanthus Bast ;Integrifolious Ailanthus*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020231
Npass
NPC201992
Tcmid
3481
Tcm Id
1978322005
Pub Chem
73154
Tcmbank
TCMBANKIN027860TCMBANKIN055397
Etcm Ingredient
Chaparrinone
Itcmdb Generated
ITX-INGREDIENT-EA1C4257AF69ITX-INGREDIENT-C1D4FB01F901

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
Mol Wt
378.4210000000001
Smiles
CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O
Mol Log P
0.1661999999999998
In Ch Ikey
VLYMLZRDCSQUQF-RZUZYEBMSA-N
Tcm Name
樗白皮;全缘樗
Tcm Name2
CHU BAI PI;QUAN YUAN CHU
Mol2 Path
/TCM_database/2003_3d_all/1326.mol2
Reference
1, 5, 6
Num Hdonors
3
Tcm Name En
Tree of Heaven Ailanthus Bast ;Integrifolious Ailanthus*
Drug Likeness
0.515
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O
Canonical Smiles
CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O
Herb Alias Names
22611-34-3(-)-ChaparrinoneTCMDC-142261CHAPARRINONE B810280K028NSC 288754(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dioneCHEBI:3578(1-beta,11-beta,12-alpha)-11,20-Epoxy-1,11,12-trihydroxypicras-3-ene-2,16-dioneNSC-288754
Molecular Weight
378.170
Molecular Weight
378.4 g/mol
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.322
Quantitative Estimate Of Drug Likeness（Qed）
0.465