ITCMDBv1
IngredientID 14897

Clinodiside a

C48H78O19

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14897
Core Entity Id
19722
Source Entity Count
1
Preferred Name
Clinodiside a
Name En
Pubchem Id
71571492
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@@]([H])(O[H])C3([H])[H])[C@@]34C([ H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@] ([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(C([H])([H])O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)O6
Molecular Formula
C48H78O19
Molecular Weight
959.1330
Inchikey
HVRAMEAUCOTBHH-UHFFFAOYSA-N
Inchi
InChI=1S/C48H78O19/c1-43(2)11-12-48(21-52)24(14-43)23-7-8-28-45(4)10-9-22(13-29(45)44(3,20-51)19-47(28,6)46(23,5)15-30(48)53)63-41-38(61)35(58)39(67-42-37(60)34(57)32(55)26(17-50)65-42)27(66-41)18-62-40-36(59)33(56)31(54)25(16-49)64-40/h7-8,22,25-42,49-61H,9-21H2,1-6H3
Isomeric Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CC(C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)(C)CO)C)C)O)CO)C
Cas Id
Ob Score
Mol Logp
-1.5228
Num H Donors
13
Num H Acceptors
19
Num Rotatable Bonds
11
Drug Likeness
0.1050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Clinodiside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Clinodiside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Clinodiside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clinodiside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clinodiside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clinodiside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[[4,5-dihydroxy-6-[[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[4,5-dihydroxy-6-[[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl hexopyranosyl-(1->4)-[hexopyranosyl-(1->6)]hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl hexopyranosyl-(1->4)-[hexopyranosyl-(1->6)]hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
916347-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
916347-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34141
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34141
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clinodiside-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clinodiside-A
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-050210
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-050210
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00856140
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00856140
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD065335
Role
alias
Source
HERB_v2
Preferred
No
Name
PD065335
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[[4,5-dihydroxy-6-[[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol8-Hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl hexopyranosyl-(1->4)-[hexopyranosyl-(1->6)]hexopyranoside916347-31-4AC-34141Clinodiside-ADB-050210DTXSID00856140PD065335

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021130
Tcmid
3845
Sym Map
SMIT14719
Pub Chem
71571492
Tcmbank
TCMBANKIN034190TCMBANKIN052483
Etcm Ingredient
Clinodiside A
Itcmdb Generated
ITX-INGREDIENT-19AB5249F59AITX-INGREDIENT-6EE093218A63

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C48H78O19/c1-43(2)11-12-48(21-52)24(14-43)23-7-8-28-45(4)10-9-22(13-29(45)44(3,20-51)19-47(28,6)46(23,5)15-30(48)53)63-41-38(61)35(58)39(67-42-37(60)34(57)32(55)26(17-50)65-42)27(66-41)18-62-40-36(59)33(56)31(54)25(16-49)64-40/h7-8,22,25-42,49-61H,9-21H2,1-6H3
Mol Wt
959.1330000000007
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@@]([H])(O[H])C3([H])[H])[C@@]34C([ H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@] ([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(C([H])([H])O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O8)O6CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CC(C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)(C)CO)C)C)O)CO)C
Mol Log P
-1.522799999999991
Version
v1,v2
In Ch Ikey
HVRAMEAUCOTBHH-UHFFFAOYSA-N
Suppress
0
Tcm Name
风轮菜
Tcm Name2
FENG LUN CAI
Mol2 Path
/TCM_database/2003_3d_all/1523.mol2
Reference
224
Num Hdonors
13
Tcm Name En
Chinese Clinopodium
Drug Likeness
0.105
Num Hacceptors
19
Isomeric Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CC(C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)(C)CO)C)C)O)CO)C
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CC(C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)(C)CO)C)C)O)CO)C
Herb Alias Names
916347-31-4Clinodiside-A2-[[4,5-dihydroxy-6-[[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID00856140AC-34141PD065335DB-0502102-[(4,5-DIHYDROXY-6-{[8-HYDROXY-5,8A-BIS(HYDROXYMETHYL)-5,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4,4A,6,7,8,9,10,12,14A-DODECAHYDROPICEN-3-YL]OXY}-3-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL)METHOXY]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL8-Hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl hexopyranosyl-(1->4)-[hexopyranosyl-(1->6)]hexopyranoside
Molecular Weight
958.510
Molecular Weight
959.1 g/mol
Molecule Formula
C48H78O19
Molecular Formula
C48H78O19
Molecular Formula
C48H78O19
Molecular Formula
C48H78O19
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.303
Quantitative Estimate Of Drug Likeness（Qed）
0.105