ITCMDBv1
IngredientID 31560

Rabdoternin b

C20H28O7

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31560
Core Entity Id
38267
Source Entity Count
1
Preferred Name
Rabdoternin b
Name En
Pubchem Id
101835385
Smiles Canonical
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3=O)O)O)O)C
Molecular Formula
C20H28O7
Molecular Weight
380.4370
Inchikey
FAAQEWNSVUDRKJ-QNZWLQKMSA-N
Inchi
InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-15,21-24,26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,13+,14+,15-,18-,19-,20+/m0/s1
Isomeric Smiles
CC1(CC[C@@H]([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)O)C
Cas Id
Ob Score
Mol Logp
-0.3060
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
0
Drug Likeness
0.2880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rabdoternin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdoternin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdoternin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdoternin b
Role
preferred
Source
itcmdb_public
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 B
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Rabdoternin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,15,18-pentahydroxy-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,15S,18R)-7,9,10,15,18-pentahydroxy-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
(1S,4aR,5S,6S,6aR,7R,9S,11aR,11bR,14R)-1,5,6,7,14-pentahydroxy-4,4-dimethyl-8-methylenedodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,5S,6S,6aR,7R,9S,11aR,11bR,14R)-1,5,6,7,14-pentahydroxy-4,4-dimethyl-8-methylenedodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,7,14,15-Pentahydroxy-7,20-epoxykaur-16-en-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6,7,14,15-Pentahydroxy-7,20-epoxykaur-16-en-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
128887-81-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
128887-81-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2407388
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2407388
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60926232
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60926232
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-20-oic acid, 1,6,7,7,14,15-hexahydroxy-, 20,7-lactone, (1alpha,6beta,7alpha,14R,15beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-en-20-oic acid, 1,6,7,7,14,15-hexahydroxy-, 20,7-lactone, (1alpha,6beta,7alpha,14R,15beta)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

牛尾草NIU WEI CAO XIANG CHA CAITernateleaf Rabdosia(-)-Rabdoternin B(1R,2R,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one(1S,4aR,5S,6S,6aR,7R,9S,11aR,11bR,14R)-1,5,6,7,14-pentahydroxy-4,4-dimethyl-8-methylenedodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-12-one1,6,7,14,15-Pentahydroxy-7,20-epoxykaur-16-en-20-one128887-81-0CHEMBL2407388DTXSID60926232Kaur-16-en-20-oic acid, 1,6,7,7,14,15-hexahydroxy-, 20,7-lactone, (1alpha,6beta,7alpha,14R,15beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041871
Tcmid
18487
Pub Chem
1018353853086623
Tcmbank
TCMBANKIN040564
Etcm Ingredient
Rabdoternin B
Itcmdb Generated
ITX-INGREDIENT-90985FCEA7AC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-15,21-24,26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,13+,14+,15-,18-,19-,20+/m0/s1
Mol Wt
380.4370000000001
Mol Log P
-0.306
In Ch Ikey
FAAQEWNSVUDRKJ-QNZWLQKMSA-N
Tcm Name
牛尾草
Tcm Name2
NIU WEI CAO XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/18502.mol2
Reference
660, 4067,4353
Num Hdonors
5
Tcm Name En
Ternateleaf Rabdosia
Drug Likeness
0.288
Num Hacceptors
7
Isomeric Smiles
CC1(CC[C@@H]([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)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3=O)O)O)O)C
Herb Alias Names
128887-81-0(-)-Rabdoternin B(1R,2R,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one(1S,4aR,5S,6S,6aR,7R,9S,11aR,11bR,14R)-1,5,6,7,14-pentahydroxy-4,4-dimethyl-8-methylenedodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-12-one(1R,2R,5S,7R,8R,9S,10S,11R,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-16-oneCHEMBL2407388DTXSID609262321,6,7,14,15-Pentahydroxy-7,20-epoxykaur-16-en-20-oneKaur-16-en-20-oic acid, 1,6,7,7,14,15-hexahydroxy-, 20,7-lactone, (1alpha,6beta,7alpha,14R,15beta)-
Molecular Weight
380.180
Molecular Weight
380.4 g/mol
Molecular Formula
C20H28O7
Molecular Formula
C20H28O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.288