ITCMDBv1
IngredientID 30772

Protodioscin

C51H84O22

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: 12Ingredient: 1Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30772
Core Entity Id
37384
Source Entity Count
1
Preferred Name
Protodioscin
Name En
Pubchem Id
441891
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Molecular Formula
C51H84O22
Molecular Weight
1049.2110
Inchikey
LVTJOONKWUXEFR-UEZXSUPNSA-N
Inchi
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)COC9C(C(C(C(O9)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.9797
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
14
Drug Likeness
0.0840
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Protodioscin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Protodioscin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protodioscin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protodioscin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protodioscin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protodioscin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protoneodioscin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protoneodioscin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protoneodioscin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protoneodioscin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
天茄子;纤细薯蓣;樟柳头;茄子;山萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
萆薢(粉萆薢)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TIAN QIE ZI;XIAN XI SHU YU;ZHANG LIU TOU;QIE ZISHAN BI XIE;SHAN BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hypoglaucous Collett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Indian Nightshade;Thinnest Yam ;Canereed SpiraIfIag;Garden Eggplant;Indian Nightshade;Garden EggpIant ;Mountain Yam ;Canereed Spiralflag;Thinnest Yam;Mountain Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[4-Hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4-Hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
55056-80-9
Role
alias
Source
HERB_v2
Preferred
No
Name
55056-80-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
90288-44-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
90288-44-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8588
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8588
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1981285
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1981285
Role
alias
Source
HERB_v2
Preferred
No
Name
D0LC3PH24P
Role
alias
Source
HERB_v2
Preferred
No
Name
D0LC3PH24P
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furostane base-2H + O-Hex, O-Hex-dHex-dHex
Role
alias
Source
HERB_v2
Preferred
No
Name
Furostane base-2H + O-Hex, O-Hex-dHex-dHex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furostanol I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furostanol I
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03427682
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD03427682
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_035341
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_035341
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC698789
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC698789
Role
alias
Source
HERB_v2
Preferred
No
Name
PROTODIOSCINE
Role
alias
Source
HERB_v2
Preferred
No
Name
PROTODIOSCINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-D0LC3PH24P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-D0LC3PH24P
Role
alias
Source
HERB_v2
Preferred
No
Name
Furost-5-ene-3,22,26-triol; (3beta,22r,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyranoside],26-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Protoneodioscin天茄子;纤细薯蓣;樟柳头;茄子;山萆薢萆薢(粉萆薢)BI XIETIAN QIE ZI;XIAN XI SHU YU;ZHANG LIU TOU;QIE ZISHAN BI XIE;SHAN BI XIEHypoglaucous Collett YamIndian Nightshade;Thinnest Yam ;Canereed SpiraIfIag;Garden Eggplant;Indian Nightshade;Garden EggpIant ;Mountain Yam ;Canereed Spiralflag;Thinnest Yam;Mountain Yam2-[4-Hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol55056-80-990288-44-1CHEBI:8588CHEMBL1981285D0LC3PH24PFurostane base-2H + O-Hex, O-Hex-dHex-dHexFurostanol IMFCD03427682NCI60_035341NSC698789PROTODIOSCINEUNII-D0LC3PH24PFurost-5-ene-3,22,26-triol; (3beta,22r,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[alpha-l-rhamnopyranosyl-(1→4)]-beta-d-glucopyranoside],26-o-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
55056-80-9
Herb
HBIN040918HBIN040931HBIN026892
Npass
NPC244086NPC39591
Tcmid
1795917966
Sym Map
SMIT26277
Tcm Id
1533206004270
Pub Chem
4418916712584
Tcmbank
TCMBANKIN032398TCMBANKIN057018TCMBANKIN060354
Etcm Ingredient
ProtodioscinProtoneodioscin
Itcmdb Generated
ITX-INGREDIENT-38F8B2F0F86DITX-INGREDIENT-78276BFD4806ITX-INGREDIENT-89F46D6B8799ITX-INGREDIENT-94228D38CD7CITX-INGREDIENT-9E813A865C44

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22?,23?,25-,26+,27-,28-,29-,30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49-,50-,51+/m0/s1
Mol Wt
1049.211
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O[C@]1([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])( [H])[C@@]([H])([C@]([H])(C([H])([H])C([H])=C(C([H])([H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O [C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(C([H])([H])O[H])O3)C([H])([H])C6([H])[H])[C@]67C([H])([H])[H])[C@]7([H])C([H])([H])C8([H])[H])[C@]89C([H ])([H])[H])[C@]19[H]
Mol Log P
-1.979699999999986
Version
v2
In Ch Ikey
LVTJOONKWUXEFR-UEZXSUPNSA-NLVTJOONKWUXEFR-ZKTFDPTGSA-N
Suppress
0
Tcm Name
天茄子;纤细薯蓣;樟柳头;茄子;山萆薢萆薢(粉萆薢)
Tcm Name2
BI XIETIAN QIE ZI;XIAN XI SHU YU;ZHANG LIU TOU;QIE ZISHAN BI XIE;SHAN BI XIE
Mol2 Path
/TCM_database/2003_3d_all/7063.mol2/TCM_database/2007_3d_all/17980.mol2
Reference
3714658900
Num Hdonors
13
Tcm Name En
Hypoglaucous Collett YamIndian Nightshade;Thinnest Yam ;Canereed SpiraIfIag;Garden Eggplant;Indian Nightshade;Garden EggpIant ;Mountain Yam ;Canereed Spiralflag;Thinnest Yam;Mountain Yam
Drug Likeness
0.084
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)COC9C(C(C(C(O9)CO)O)O)O)OC[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Herb Alias Names
55056-80-9Furostanol IUNII-D0LC3PH24PD0LC3PH24PPROTODIOSCINECHEBI:8588Furostane base-2H + O-Hex, O-Hex-dHex-dHexMFCD0342768290288-44-1
Molecular Weight
1048.550
Molecular Weight
1049.2 g/mol
Molecular Formula
C51H84O22
Molecular Formula
C51H84O22
Molecular Formula
C51H84O22
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.0030.010
Quantitative Estimate Of Drug Likeness（Qed）
0.084