ITCMDBv1
IngredientID 28279

Odonicin

C24H30O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28279
Core Entity Id
34618
Source Entity Count
1
Preferred Name
Odonicin
Name En
Pubchem Id
129316899
Smiles Canonical
CC(=O)OC1C2C(C=CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C
Molecular Formula
C24H30O7
Molecular Weight
430.4970
Inchikey
VIZWMBLJPXPZSQ-CMJIRCKQSA-N
Inchi
InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24-/m1/s1
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C=CC2(C)C
Cas Id
Ob Score
Mol Logp
2.3224
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.5300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Odonicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Odonicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Odonicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Odonicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长管香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GUAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longtube Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6,7,15)-6,15-Bis(acetyloxy)-7,20-epoxy-7-hydroxykaura-2,16-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6,7,15)-6,15-Bis(acetyloxy)-7,20-epoxy-7-hydroxykaura-2,16-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S,15R)-6beta,15-Diacetoxy-7alpha,20-epoxy-7-hydroxykaura-2,16-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,15R)-6beta,15-Diacetoxy-7alpha,20-epoxy-7-hydroxykaura-2,16-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
51419-51-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
51419-51-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962087
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962087
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023388
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023388
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3157
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3157
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

长管香茶菜CHANG GUAN XIANG CHA CAILongtube Rabdosia(6,7,15)-6,15-Bis(acetyloxy)-7,20-epoxy-7-hydroxykaura-2,16-dien-1-one(7S,15R)-6beta,15-Diacetoxy-7alpha,20-epoxy-7-hydroxykaura-2,16-dien-1-one51419-51-3AKOS032962087CS-0023388HY-N3157[(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037823
Tcmid
15978
Pub Chem
12931689914106499
Tcmbank
TCMBANKIN044150
Etcm Ingredient
Odonicin
Itcmdb Generated
ITX-INGREDIENT-0F38ADC3C513

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24-/m1/s1
Mol Wt
430.4970000000002
Mol Log P
2.3224
In Ch Ikey
VIZWMBLJPXPZSQ-CMJIRCKQSA-N
Tcm Name
长管香茶菜
Tcm Name2
CHANG GUAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/15988.mol2
Reference
2819, 2820, 2821, 4067
Num Hdonors
1
Tcm Name En
Longtube Rabdosia
Drug Likeness
0.53
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C=CC2(C)C
Canonical Smiles
CC(=O)OC1C2C(C=CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C
Herb Alias Names
51419-51-3(7S,15R)-6beta,15-Diacetoxy-7alpha,20-epoxy-7-hydroxykaura-2,16-dien-1-one[(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl] acetateHY-N3157AKOS032962087CS-0023388(6,7,15)-6,15-Bis(acetyloxy)-7,20-epoxy-7-hydroxykaura-2,16-dien-1-one
Molecular Weight
430.200
Molecular Weight
430.5 g/mol
Molecular Formula
C24H30O7
Molecular Formula
C24H30O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.530