ITCMDBv1
IngredientID 14900

Clitorin

C33H40O19

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14900
Core Entity Id
19725
Source Entity Count
1
Preferred Name
Clitorin
Name En
Pubchem Id
10919701
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Molecular Formula
C33H40O19
Molecular Weight
740.6640
Inchikey
WRXVPTMENPZUIZ-MOVIZTNPSA-N
Inchi
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Cas Id
55804-74-5
Ob Score
4.9657
Mol Logp
-2.5409
Num H Donors
11
Num H Acceptors
19
Num Rotatable Bonds
8
Drug Likeness
0.1130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Clitorin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mauritianin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Clitorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clitorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clitorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Clitorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mauritianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mauritianin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mauritianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mauritianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mauritianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
驴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-6)]-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
55804-74-5
Role
alias
Source
HERB_v2
Preferred
No
Name
55804-74-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515249
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515249
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760340
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760340
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1454324
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1454324
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3747539
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3747539
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032157
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032157
Role
alias
Source
HERB_v2
Preferred
No
Name
Clitorin
Role
alias
Source
TCMBank
Preferred
No
Name
Clitorin
Role
alias
Source
SymMap_v2
Preferred
No
Name
DA-62394
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62394
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2268K14
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2268K14
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N5038
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N5038
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7005
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7005
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000563044
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563044
Role
alias
Source
SymMap_v2
Preferred
No
Name
MS-31286
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31286
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18167030
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18167030
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL572330
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL572330
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001215819
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR001215819
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Mauritianin驴豆LV DOU3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-6)]-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one55804-74-5AKOS037515249AKOS040760340CHEMBL1454324CHEMBL3747539CS-0032157DA-62394HMS2268K14HY-N5038HY-N7005MLS000563044MS-31286SCHEMBL18167030SCHEMBL572330SMR001215819

Cross References

Trusted external identifiers retained for this final record.

Cas
109008-28-855804-74-5
Herb
HBIN021134HBIN034565
Npass
NPC12323NPC477613
Tcmid
371233846
Tcmsp
MOL005148MOL005193
Sym Map
SMIT00596SMIT06948
Pub Chem
109197011159291712313200013180134915470179224978604443918165459192
Tcmbank
TCMBANKIN004333TCMBANKIN043914
Etcm Ingredient
mauritianin
Itcmdb Generated
ITX-INGREDIENT-D82F447A4C97

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Mol Wt
740.6640000000008
Cas Id
55804-74-5
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Mol Log P
-2.540899999999998
Version
v1,v2
In Ch Ikey
WRXVPTMENPZUIZ-MOVIZTNPSA-NWRXVPTMENPZUIZ-QEZWUOJGSA-N
Ob Score
4.9656716634.9656724.966
Suppress
0
Tcm Name
驴豆
Tcm Name2
LV DOU
Mol2 Path
/TCM_database/2007_3d_all/03846.mol2
Reference
4464, 5084
Num Hdonors
11
Drug Likeness
0.113
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Molecule Weight
740.73
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Herb Alias Names
55804-74-53-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-6)]-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneSCHEMBL18167030HY-N7005AKOS040760340DA-62394
Molecular Weight
740.220
Molecular Weight
740.66
Molecule Formula
C33H40O19
Molecular Formula
C33H40O19
Molecular Formula
C33H40O19
Molecular Formula
C33H40O19
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.113