IngredientID 14737

Cistanoside d

C31H40O15

Relationship Network

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Herb: 3Ingredient: 1Target: 3Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14737
Core Entity Id: 19545
Source Entity Count: 1
Preferred Name: Cistanoside d
Name En
Pubchem Id: 5315930
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O
Molecular Formula: C31H40O15
Molecular Weight: 652.6460
Inchikey: RLGRBYHBNWLGER-CNMJWYMJSA-N
Inchi: InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-19(34)21(13-17)41-3)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)20(12-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O
Cas Id: 94492-21-4
Ob Score: 12.9060
Mol Logp: -0.4099
Num H Donors: 7
Num H Acceptors: 15
Num Rotatable Bonds: 12
Drug Likeness: 0.1140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cistanoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cistanoside D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cistanoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cistanoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cistanoside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1714031

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1714031

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID901317677

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901317677

Role

alias

Source

HERB_v2

Preferred

Name

HMS2205G23

Role

alias

Source

HERB_v2

Preferred

Name

HMS2205G23

Role

alias

Source

itcmdb_public

Preferred

Name

MLS002473323

Role

alias

Source

itcmdb_public

Preferred

Name

MLS002473323

Role

alias

Source

HERB_v2

Preferred

Name

SMR001397401

Role

alias

Source

itcmdb_public

Preferred

Name

SMR001397401

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

cistanoside d

Role

alias

Source

TCMBank

Preferred

Name

盐生肉苁蓉

Role

TCM_name

Source

TCMBank

Preferred

Name

YAN SHENG ROU CONG RONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Saline Cistanche

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5R,6R)-5-Hydroxy-6-(4-hydroxy-3-methoxyphenethoxy)-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylateCHEMBL1714031DTXSID901317677HMS2205G23MLS002473323SMR001397401[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate盐生肉苁蓉YAN SHENG ROU CONG RONGSaline Cistanche

Cross References

Trusted external identifiers retained for this final record.

Cas

94492-21-4

Herb

HBIN020947

Npass

NPC34587

Tcmid

3754

Tcmsp

MOL007673

Sym Map

SMIT09060SMIT14691

Tcm Id

5288

Pub Chem

5315930

Tcmbank

TCMBANKIN033895TCMBANKIN050757

Etcm Ingredient

Cistanoside D

Itcmdb Generated

ITX-INGREDIENT-844822210701ITX-INGREDIENT-B392C7044BAA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-19(34)21(13-17)41-3)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)20(12-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1

Mol Wt

652.6460000000008

Cas Id

94492-21-4

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O

Mol Log P

-0.409899999999999

Version

v1,v2

In Ch Ikey

RLGRBYHBNWLGER-CNMJWYMJSA-N

Ob Score

12.9059506512.90595112.906

Suppress

Tcm Name

盐生肉苁蓉

Tcm Name2

YAN SHENG ROU CONG RONG

Mol2 Path

/TCM_database/2003_3d_all/1469.mol2

Reference

628, 900

Num Hdonors

Tcm Name En

Saline Cistanche

Drug Likeness

0.114

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O

Molecule Weight

652.71

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O

Herb Alias Names

MLS002473323CHEMBL1714031DTXSID901317677HMS2205G23[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateSMR001397401(2R,3R,4R,5R,6R)-5-Hydroxy-6-(4-hydroxy-3-methoxyphenethoxy)-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

Molecular Weight

652.240

Molecular Weight

652.64

Molecule Formula

C31H40O15

Molecular Formula

C31H40O15

Molecular Formula

C31H40O15

Molecular Formula

C31H40O15

Num Rotatable Bonds

Link Ingredient Id

9060.0

Fda Maximum Daily Dose (Fdamdd)

0.018

Quantitative Estimate Of Drug Likeness（Qed）

0.114