ITCMDBv1
IngredientID 28596

Ophiopogonin d

C44H70O16

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

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Herb: 3Ingredient: 1Reference: 6Target: 2Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28596
Core Entity Id
34970
Source Entity Count
1
Preferred Name
Ophiopogonin d
Name En
Pubchem Id
10033524
Smiles Canonical
C1([H])([H])[C@]([H])(O[C@@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H ])([H])O4)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O2)[C@]5(C([H])([H])[H])C(=C([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]7([H])[C@]([H])(O[C@@]8(OC([H])([H] )[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]7([H])C([H])([H])[H])C9([H])[H])[C@@]69[H])C([H])([H])[C@]1([H])O[H]
Molecular Formula
C44H70O16
Molecular Weight
855.0280
Inchikey
DQYACEDUQHWXQZ-QOYNBSPSSA-N
Inchi
InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Cas Id
65604-80-0
Ob Score
Mol Logp
0.8516
Num H Donors
8
Num H Acceptors
16
Num Rotatable Bonds
6
Drug Likeness
0.1660
Polar Surface Area
236.0000
Molecular Volume
576.0000
Alogp
0.0000

Names

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

Name
Ophiopogonin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ophiopogonin D'
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ophiopogonin D'
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ophiopogonin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ophiopogonin d'
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ophiopogonin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麦冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麦门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liriope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ophiopogon japonicus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
125150-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
125150-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
41753-55-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
41753-55-3
Role
alias
Source
HERB_v2
Preferred
No
Name
65604-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
65604-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
945619-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
945619-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030528269
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030528269
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5266163
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5266163
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023669
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023669
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-76441
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-76441
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701316978
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701316978
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diosgenin 3-O-(alpha-L-rhamnopyranosyl-(1-2))(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diosgenin 3-O-(alpha-L-rhamnopyranosyl-(1-2))(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
G60983
Role
alias
Source
HERB_v2
Preferred
No
Name
G60983
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3504
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3504
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09970543
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09970543
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31579
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31579
Role
alias
Source
HERB_v2
Preferred
No
Name
OJV-VI
Role
alias
Source
itcmdb_public
Preferred
No
Name
OJV-VI
Role
alias
Source
HERB_v2
Preferred
No
Name
OphiopogoninD
Role
alias
Source
itcmdb_public
Preferred
No
Name
OphiopogoninD
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Ophiopogonin D'麦冬麦门冬MAI DONGLiriopeOphiopogon japonicus(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol125150-67-641753-55-365604-80-0945619-74-9AKOS030528269CHEMBL5266163CS-0023669DA-76441DTXSID701316978Diosgenin 3-O-(alpha-L-rhamnopyranosyl-(1-2))(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosideG60983HY-N3504MFCD09970543MS-31579OJV-VIOphiopogoninD13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
65604-80-0
Herb
HBIN038205HBIN038206
Tcmid
1613616137190572535233106
Sym Map
SMIT25861SMIT25862
Tcm Id
1903
Pub Chem
1003352446173859
Tcmbank
TCMBANKIN036907TCMBANKIN046133TCMBANKIN056836
Etcm Ingredient
Ophiopogonin DOphiopogonin D'Ophiopogonin D′
Itcmdb Generated
ITX-INGREDIENT-1586620B5CA6ITX-INGREDIENT-3A08C33EA0ABITX-INGREDIENT-46EBC62F9E20ITX-INGREDIENT-7A7EF67ECF75ITX-INGREDIENT-901173A3BB38ITX-INGREDIENT-DEEE1596D563

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(52)34(50)31(47)21(3)55-40)37(33(49)29(16-45)57-41)58-39-35(51)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1
Mol Wt
855.0280000000005
Cas Id
65604-80-0
Smiles
C1([H])([H])[C@]([H])(O[C@@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H ])([H])O4)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O2)[C@]5(C([H])([H])[H])C(=C([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]7([H])[C@]([H])(O[C@@]8(OC([H])([H] )[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]7([H])C([H])([H])[H])C9([H])[H])[C@@]69[H])C([H])([H])[C@]1([H])O[H][C@@]1([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]([H])([C@]3(C([H])([H])[H])C(=C([H])C([H])([H])[C@]4([H])[C@]3([H])C([H])([H])C([H])([H]) [C@]([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]5(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])O6)[C@]6([H])C7([H])[H])(C([H])([H])[H])[C@@]47[H])C([H])([H])[C@@]8([H])O[H])C8([H])[H])[C@]2 ([H])O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])C([H])([H])[H])O9)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
37 Flag
37
C Count
44
Mol Log P
0.85160000000000590.8532000000000057
N Count
0
O Count
16
P Count
0
S Count
0
Version
v2
In Ch Ikey
DQYACEDUQHWXQZ-QOYNBSPSSA-NFHKHGNFKBPFJCB-LYLKFOBISA-N
Suppress
0
Tcm Name
麦冬麦门冬
Tcm Name2
MAI DONG
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/麦门冬/structure/3D/ophiopogonin D.mol2/TCM_database/2003_3d_all/6497.mol2/TCM_database/2007_3d_all/16147.mol2
Reference
1521, 2965, 29386
Num Hdonors
8
Tcm Name En
LiriopeLiriope Ophiopogon japonicus
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
8
Drug Likeness
0.1660.173
Num Hacceptors
16
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Num H Acceptors
16
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Herb Alias Names
945619-74-941753-55-3OJV-VI125150-67-6CHEMBL5266163(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolMFCD09970543Diosgenin 3-O-(alpha-L-rhamnopyranosyl-(1-2))(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosideOphiopogoninD
Molecular Weight
854.470
Molecular Volume
576
Molecular Weight
855855 g/mol
Molecular Formula
C44H70O16
Molecular Formula
C44H70O16C45H72O16
Molecular Formula
C44H70O16
Num Rotatable Bonds
67
Num Rotatable Bonds
6
Molecular Polar Surface Area
236
Fda Maximum Daily Dose (Fdamdd)
0.0900.2850.416
Quantitative Estimate Of Drug Likeness（Qed）
0.1660.173