ITCMDBv1
IngredientID 33361

Simplexin

C30H44O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33361
Core Entity Id
40274
Source Entity Count
1
Preferred Name
Simplexin
Name En
Pubchem Id
118701321
Smiles Canonical
CCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Molecular Formula
C30H44O8
Molecular Weight
532.6740
Inchikey
JAQJQYMDHBSCKO-JDVVNZBPSA-N
Inchi
InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
Isomeric Smiles
CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Cas Id
Ob Score
Mol Logp
3.3169
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
10
Drug Likeness
0.2230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Simplexin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Simplexin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Simplexin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Simplexin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Simplexin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Simplexin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
单枝稻花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN ZHI DAO HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Simplex Rice-flower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1404-62-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1404-62-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9QZ71FI0LO
Role
alias
Source
itcmdb_public
Preferred
No
Name
9QZ71FI0LO
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1673551
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1673551
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 707
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 707
Role
alias
Source
HERB_v2
Preferred
No
Name
J37.161K
Role
alias
Source
itcmdb_public
Preferred
No
Name
J37.161K
Role
alias
Source
HERB_v2
Preferred
No
Name
Pimelea factor P1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pimelea factor P1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9QZ71FI0LO
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9QZ71FI0LO
Role
alias
Source
HERB_v2
Preferred
No
Name
Wikstrotoxin D
Role
alias
Source
HERB_v2
Preferred
No
Name
Wikstrotoxin D
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

单枝稻花DAN ZHI DAO HUASimplex Rice-flower*(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one1404-62-29QZ71FI0LOBRN 1673551CCRIS 707J37.161KPimelea factor P1UNII-9QZ71FI0LOWikstrotoxin D

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044049
Tcmid
19886
Sym Map
SMIT26806
Tcm Id
23906950
Pub Chem
118701321119045
Tcmbank
TCMBANKIN039757
Etcm Ingredient
Simplexin
Itcmdb Generated
ITX-INGREDIENT-5FA22246B3F4ITX-INGREDIENT-F6E3DDE639AD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
Mol Wt
532.6740000000004
Mol Log P
3.316900000000003
Version
v2
In Ch Ikey
JAQJQYMDHBSCKO-JDVVNZBPSA-N
Suppress
0
Tcm Name
单枝稻花
Tcm Name2
DAN ZHI DAO HUA
Mol2 Path
/TCM_database/2007_3d_all/19902.mol2
Reference
658, 660, 1521
Num Hdonors
3
Tcm Name En
Simplex Rice-flower*
Drug Likeness
0.223
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Canonical Smiles
CCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Herb Alias Names
Wikstrotoxin D1404-62-2CCRIS 707UNII-9QZ71FI0LOPimelea factor P19QZ71FI0LOBRN 1673551J37.161K(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Molecular Weight
532.300
Molecular Weight
532.7 g/mol
Molecular Formula
C30H44O8
Molecular Formula
C30H44O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.223