ITCMDBv1
IngredientID 11595

Asebotoxin i

C23H38O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11595
Core Entity Id
16056
Source Entity Count
1
Preferred Name
Asebotoxin i
Name En
Pubchem Id
135929163
Smiles Canonical
CCC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O
Molecular Formula
C23H38O7
Molecular Weight
426.5500
Inchikey
UVIOAKNWFGGRCJ-SZLBESSXSA-N
Inchi
InChI=1S/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18?,20-,21-,22+,23+/m1/s1
Isomeric Smiles
CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
Cas Id
Ob Score
Mol Logp
1.1292
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.4190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Asebotoxin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Asebotoxin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asebotoxin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asebotoxin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
日本马醉木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN MA ZUI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pieris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
23984-17-0
Role
alias
Source
HERB_v2
Preferred
No
Name
23984-17-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9a-Methano-9a-alpha-H-cyclopenta(b)-heptalene-2,4,8,11,11a-beta,12(1H)-hexol, 2-alpha,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-, 12-propionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9a-Methano-9a-alpha-H-cyclopenta(b)-heptalene-2,4,8,11,11a-beta,12(1H)-hexol, 2-alpha,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-, 12-propionate
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60946834
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60946834
Role
alias
Source
HERB_v2
Preferred
No
Name
Grayanotoxane-3,5,6,10,14,16-hexol, 14-propionate, (3-beta,6-beta,14R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Grayanotoxane-3,5,6,10,14,16-hexol, 14-propionate, (3-beta,6-beta,14R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093907
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093907
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,3S,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

日本马醉木RI BEN MA ZUI MUJapanese Pieris((1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) propanoate23984-17-03,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propanoate7,9a-Methano-9a-alpha-H-cyclopenta(b)-heptalene-2,4,8,11,11a-beta,12(1H)-hexol, 2-alpha,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-, 12-propionateDTXSID60946834Grayanotoxane-3,5,6,10,14,16-hexol, 14-propionate, (3-beta,6-beta,14R)-NS00093907[(1S,3S,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017046
Tcmid
1848
Pub Chem
135929163168155
Tcmbank
TCMBANKIN048367
Etcm Ingredient
Asebotoxin I
Itcmdb Generated
ITX-INGREDIENT-672DE5516C69

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18?,20-,21-,22+,23+/m1/s1
Mol Wt
426.5500000000002
Mol Log P
1.1292
In Ch Ikey
UVIOAKNWFGGRCJ-SZLBESSXSA-N
Tcm Name
日本马醉木
Tcm Name2
RI BEN MA ZUI MU
Mol2 Path
/TCM_database/2007_3d_all/01848.mol2
Reference
5505
Num Hdonors
5
Tcm Name En
Japanese Pieris
Drug Likeness
0.419
Num Hacceptors
7
Isomeric Smiles
CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
Canonical Smiles
CCC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O
Herb Alias Names
23984-17-0Grayanotoxane-3,5,6,10,14,16-hexol, 14-propionate, (3-beta,6-beta,14R)-7,9a-Methano-9a-alpha-H-cyclopenta(b)-heptalene-2,4,8,11,11a-beta,12(1H)-hexol, 2-alpha,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-, 12-propionate[(1S,3S,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoateDTXSID60946834((1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) propanoate[(1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoateNS000939073,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propanoate
Molecular Weight
426.260
Molecular Weight
426.5 g/mol
Molecular Formula
C23H38O7
Molecular Formula
C23H38O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.419