ITCMDBv1
IngredientID 30475

Ponicidin

C20H26O6

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30475
Core Entity Id
37060
Source Entity Count
1
Preferred Name
Ponicidin
Name En
Pubchem Id
138113835
Smiles Canonical
C1([H])([H])[C@]([H])(O[H])[C@@]23[C@]([H])([C@]([H])(O[H])[C@](O[C@]2([H])O4)(O[H])[C@@]5([C@]4([H])[C@]([H])(C(=C([H])[H])C5=O)C([H])([H])C6([H])[H])[C@]36[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H] )[H]
Molecular Formula
C20H26O6
Molecular Weight
362.4220
Inchikey
WHRDRHNMTIXZNY-CJZVHFPTSA-N
Inchi
InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9?,10-,11-,12+,14-,15-,16-,18-,19-,20+/m0/s1
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CCC([C@@H]5O[C@H]3O4)C(=C)C6=O)O)O)O)C
Cas Id
Ob Score
Mol Logp
0.7396
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.5500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ponicidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ponicidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ponicidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rubescensine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubescensine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ponicidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rubescensine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鲁山香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lushan Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
52617-37-5
Role
alias
Source
HERB_v2
Preferred
No
Name
52617-37-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66826
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66826
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-15-one, 7,20:14,20-diepoxy-1,6,7-trihydroxy-, (1-alpha,6-beta,7-alpha,14S,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-15-one, 7,20:14,20-diepoxy-1,6,7-trihydroxy-, (1-alpha,6-beta,7-alpha,14S,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
PONICIDIN/RUBESCENSIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
PONICIDIN/RUBESCENSIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
Ponicidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ponicidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubescensine B
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubescensine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
W-202985
Role
alias
Source
HERB_v2
Preferred
No
Name
W-202985
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Rubescensine b鲁山香茶菜LU SHAN XIANG CHA CAILushan Rabdosia*(1R,2S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one52617-37-5DA-66826Kaur-16-en-15-one, 7,20:14,20-diepoxy-1,6,7-trihydroxy-, (1-alpha,6-beta,7-alpha,14S,20S)-PONICIDIN/RUBESCENSIN BW-202985

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040555HBIN042523
Tcmid
17703
Tcm Id
107012056120571552415979159801598116802126123806
Pub Chem
13811383592043456
Tcmbank
TCMBANKIN002619TCMBANKIN033238TCMBANKIN053299
Etcm Ingredient
Ponicidin
Itcmdb Generated
ITX-INGREDIENT-B6E8B8DE4769ITX-INGREDIENT-F9F69185C85B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9?,10-,11-,12+,14-,15-,16-,18-,19-,20+/m0/s1
Mol Wt
362.4220000000001
Smiles
C1([H])([H])[C@]([H])(O[H])[C@@]23[C@]([H])([C@]([H])(O[H])[C@](O[C@]2([H])O4)(O[H])[C@@]5([C@]4([H])[C@]([H])(C(=C([H])[H])C5=O)C([H])([H])C6([H])[H])[C@]36[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H] )[H]CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C
Mol Log P
0.7395999999999996
In Ch Ikey
WHRDRHNMTIXZNY-CJZVHFPTSA-N
Tcm Name
鲁山香茶菜
Tcm Name2
LU SHAN XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/6987.mol2
Reference
5,504, 1521, 3001, 4067, 4353, 5508
Num Hdonors
3
Tcm Name En
Lushan Rabdosia*
Drug Likeness
0.55
Num Hacceptors
6
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CCC([C@@H]5O[C@H]3O4)C(=C)C6=O)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C
Herb Alias Names
52617-37-5Rubescensine BKaur-16-en-15-one, 7,20:14,20-diepoxy-1,6,7-trihydroxy-, (1-alpha,6-beta,7-alpha,14S,20S)-PONICIDIN/RUBESCENSIN BDA-66826W-202985(1R,2S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-Trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Molecular Weight
362.170
Molecular Weight
362.17362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.659
Quantitative Estimate Of Drug Likeness（Qed）
0.550