ITCMDBv1
IngredientID 31559

Rabdoternin a

C20H28O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31559
Core Entity Id
38266
Source Entity Count
1
Preferred Name
Rabdoternin a
Name En
Pubchem Id
3086622
Smiles Canonical
CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3=O)O)O)C
Molecular Formula
C20H28O6
Molecular Weight
364.4380
Inchikey
DWBNAAUVBIEEOE-WRLHIJJLSA-N
Inchi
InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1
Isomeric Smiles
CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)C
Cas Id
Ob Score
Mol Logp
0.7232
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.3730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rabdoternin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdoternin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdoternin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdoternin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU WEI CAO XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternateleaf Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Rabdoternin A
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Rabdoternin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5S,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
128887-80-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
128887-80-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7,14,15-Tetrahydroxy-7,20-epoxykaur-16-en-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7,14,15-Tetrahydroxy-7,20-epoxykaur-16-en-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00926231
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00926231
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-en-20-oic acid, 6,7,7,14,15-pentahydroxy-, 20,7-lactone, (6beta,7alpha,14R,15beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-20-oic acid, 6,7,7,14,15-pentahydroxy-, 20,7-lactone, (6beta,7alpha,14R,15beta)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

牛尾草NIU WEI CAO XIANG CHA CAITernateleaf Rabdosia(-)-Rabdoternin A(1R,2R,5S,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one128887-80-96,7,14,15-Tetrahydroxy-7,20-epoxykaur-16-en-20-oneDTXSID00926231Kaur-16-en-20-oic acid, 6,7,7,14,15-pentahydroxy-, 20,7-lactone, (6beta,7alpha,14R,15beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041870
Npass
NPC322681
Tcmid
18486
Pub Chem
308662270698010
Tcmbank
TCMBANKIN044786
Etcm Ingredient
Rabdoternin A
Itcmdb Generated
ITX-INGREDIENT-3B81A6D4BB04

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1
Mol Wt
364.438
Mol Log P
0.7231999999999998
In Ch Ikey
DWBNAAUVBIEEOE-WRLHIJJLSA-N
Tcm Name
牛尾草
Tcm Name2
NIU WEI CAO XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/18501.mol2
Reference
660, 4067, 4353
Num Hdonors
4
Tcm Name En
Ternateleaf Rabdosia
Drug Likeness
0.373
Num Hacceptors
6
Isomeric Smiles
CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)C
Canonical Smiles
CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3=O)O)O)C
Herb Alias Names
(-)-Rabdoternin A128887-80-9(1R,2R,5S,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-oneKaur-16-en-20-oic acid, 6,7,7,14,15-pentahydroxy-, 20,7-lactone, (6beta,7alpha,14R,15beta)-DTXSID009262316,7,14,15-Tetrahydroxy-7,20-epoxykaur-16-en-20-one
Molecular Weight
364.190
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.373