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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11597
- Core Entity Id
- 16058
- Source Entity Count
- 1
- Preferred Name
- Asebotoxin iii
- Name En
- Pubchem Id
- 115156
- Smiles Canonical
- CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O
- Molecular Formula
- C23H36O8
- Molecular Weight
- 440.5330
- Inchikey
- PTPFNNBWQYPEKV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H36O8/c1-10(24)18(26)31-16-11-6-7-12-21(5,28)15-14-17(30-14)19(2,3)23(15,29)13(25)8-22(12,16)9-20(11,4)27/h10-17,24-25,27-29H,6-9H2,1-5H3
- Isomeric Smiles
- CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1164
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asebotoxin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asebotoxin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Asebotoxin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asebotoxin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金叶子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN YE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Craibiodendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-17-yl) 2-hydroxypropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
28894-73-7
Role
alias
Source
HERB_v2
Preferred
No
Name
28894-73-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,10,16-tetrahydroxy-2,3-epoxygrayanotoxan-14-yl 2-hydroxypropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,10,16-tetrahydroxy-2,3-epoxygrayanotoxan-14-yl 2-hydroxypropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5647634
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 5647634
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00951528
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00951528
Role
alias
Source
HERB_v2
Preferred
No
Name
Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-(2-hydroxypropanoate), (2beta,3beta,6beta,14R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-(2-hydroxypropanoate), (2beta,3beta,6beta,14R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lactic acid, 2,3-epoxytetradecahydro-4,8,11,11a-tetrahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aH-cyclopenta(b)heptalen-12-yl ester, (2R,3S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lactic acid, 2,3-epoxytetradecahydro-4,8,11,11a-tetrahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aH-cyclopenta(b)heptalen-12-yl ester, (2R,3S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
acebotoxin III
Role
alias
Source
HERB_v2
Preferred
No
Name
acebotoxin III
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金叶子JIN YE ZIYunnan Craibiodendron(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-17-yl) 2-hydroxypropanoate(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoate28894-73-75,6,10,16-tetrahydroxy-2,3-epoxygrayanotoxan-14-yl 2-hydroxypropanoateBRN 5647634DTXSID00951528Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-(2-hydroxypropanoate), (2beta,3beta,6beta,14R)-Lactic acid, 2,3-epoxytetradecahydro-4,8,11,11a-tetrahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aH-cyclopenta(b)heptalen-12-yl ester, (2R,3S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-acebotoxin III
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017048
Tcmid
1850
Pub Chem
115156137117256
Tcmbank
TCMBANKIN049784
Etcm Ingredient
Asebotoxin III
Itcmdb Generated
ITX-INGREDIENT-8004B56320ED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H36O8/c1-10(24)18(26)31-16-11-6-7-12-21(5,28)15-14-17(30-14)19(2,3)23(15,29)13(25)8-22(12,16)9-20(11,4)27/h10-17,24-25,27-29H,6-9H2,1-5H3
Mol Wt
440.5330000000002
Mol Log P
0.1164000000000001
In Ch Ikey
PTPFNNBWQYPEKV-UHFFFAOYSA-N
Tcm Name
金叶子
Tcm Name2
JIN YE ZI
Mol2 Path
/TCM_database/2007_3d_all/01850.mol2
Reference
4575, 5505
Num Hdonors
5
Tcm Name En
Yunnan Craibiodendron
Drug Likeness
0.301
Num Hacceptors
8
Isomeric Smiles
CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O
Canonical Smiles
CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O
Herb Alias Names
28894-73-7acebotoxin IIIBRN 5647634(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoateGrayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-(2-hydroxypropanoate), (2beta,3beta,6beta,14R)-Lactic acid, 2,3-epoxytetradecahydro-4,8,11,11a-tetrahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aH-cyclopenta(b)heptalen-12-yl ester, (2R,3S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-17-yl) 2-hydroxypropanoate5,6,10,16-tetrahydroxy-2,3-epoxygrayanotoxan-14-yl 2-hydroxypropanoateDTXSID00951528
Molecular Weight
440.240
Molecular Weight
440.5 g/mol
Molecular Formula
C23H36O8
Molecular Formula
C23H36O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.308