ITCMDBv1
IngredientID 11051

Hypodiolide a

C20H30O3

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Herb: 5Ingredient: 1Target: 4Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11051
Core Entity Id
15447
Source Entity Count
1
Preferred Name
Hypodiolide a
Name En
Pubchem Id
453743
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])OC2=O)([C@]3([H])[C@]4(C([H])([H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C4([H])[H])C([H])([H])C3([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@]2(C([H])([H])[H])C 1([H])[H]
Molecular Formula
C20H30O3
Molecular Weight
318.4570
Inchikey
KLMZPLYXGZZBCX-CJSYXLNHSA-N
Inchi
InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@H](C4)[C@](C5)(C)O)COC2=O
Cas Id
Ob Score
76.1290
Mol Logp
3.6872
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hypodiolide A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Antriptolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Antriptolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Antriptolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antriptolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Antriptolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypodiolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypodiolide A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hypodiolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypodiolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypodiolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
昆明山海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马蛋果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUN MING SHAN HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MA DAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fragrant Gynocardia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Glaucousback Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Tripterifordin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
139122-81-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
139122-81-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760738
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760738
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4203666
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4203666
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30930366
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30930366
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6080
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6080
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypodiolide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypodiolide A
Role
alias
Source
HERB_v2
Preferred
No
Name
Kauran-18-oic acid, 16,20-dihydroxy-, delta-lactone, (4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kauran-18-oic acid, 16,20-dihydroxy-, delta-lactone, (4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tripterifordin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Antriptolactone昆明山海棠马蛋果KUN MING SHAN HAI TANGMA DAN GUOFragrant GynocardiaGlaucousback Threewingnut(+/-)-Tripterifordin(1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one139122-81-9AKOS040760738CHEMBL4203666DTXSID30930366HY-N6080Kauran-18-oic acid, 16,20-dihydroxy-, delta-lactone, (4alpha)-Tripterifordin

Cross References

Trusted external identifiers retained for this final record.

Cas
139122-81-9
Herb
HBIN016388HBIN029848
Npass
NPC166402NPC171278
Tcmid
10891146521974
Tcmsp
MOL003225
Sym Map
SMIT05339SMIT14326SMIT18056
Pub Chem
45374353183927069778272369
Tcmbank
TCMBANKIN042854TCMBANKIN054762TCMBANKIN060132
Etcm Ingredient
AntriptolactoneHypodiolide A
Itcmdb Generated
ITX-INGREDIENT-219C534A1CFFITX-INGREDIENT-31C7402DCF62ITX-INGREDIENT-34627713553FITX-INGREDIENT-4BA95DB9D5C2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1
Mol Wt
318.4570000000001
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])OC2=O)([C@]3([H])[C@]4(C([H])([H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C4([H])[H])C([H])([H])C3([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@]2(C([H])([H])[H])C 1([H])[H]CC12CCCC3(C1CCC45C3CCC(C4)C(C5)(C)O)COC2=O
Mol Log P
3.687200000000002
Version
v1,v2
In Ch Ikey
KLMZPLYXGZZBCX-CJSYXLNHSA-N
Ob Score
76.12897876.1289780776.129
Suppress
0
Tcm Name
昆明山海棠马蛋果
Tcm Name2
KUN MING SHAN HAI TANGMA DAN GUO
Mol2 Path
/TCM_database/2003_3d_all/4222.mol2/TCM_database/2007_3d_all/01465.mol2
Reference
252660, 1521
Num Hdonors
1
Tcm Name En
Fragrant GynocardiaGlaucousback Threewingnut
Drug Likeness
0.693
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@H](C4)[C@](C5)(C)O)COC2=O
Molecule Weight
318.5
Canonical Smiles
CC12CCCC3(C1CCC45C3CCC(C4)C(C5)(C)O)COC2=O
Herb Alias Names
Tripterifordin139122-81-9Hypodiolide A(1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-oneKauran-18-oic acid, 16,20-dihydroxy-, delta-lactone, (4alpha)-(+/-)-TripterifordinCHEMBL4203666DTXSID30930366HY-N6080AKOS040760738
Molecular Weight
318.220
Molecular Weight
318.45
Molecule Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.8410.865
Quantitative Estimate Of Drug Likeness（Qed）
0.693