IngredientID 14738

Cistanoside e

C21H32O12

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14738
Core Entity Id: 19546
Source Entity Count: 1
Preferred Name: Cistanoside e
Name En
Pubchem Id: 21632979
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O
Molecular Formula: C21H32O12
Molecular Weight: 476.4750
Inchikey: KNVLNWLGXNQJNJ-MGXJDOAZSA-N
Inchi: InChI=1S/C21H32O12/c1-9-14(24)16(26)17(27)21(31-9)33-19-15(25)13(8-22)32-20(18(19)28)30-6-5-10-3-4-11(23)12(7-10)29-2/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17+,18+,19-,20+,21-/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]2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O
Cas Id: 97400-08-3
Ob Score: 8.3308
Mol Logp: -2.3884
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.2110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cistanoside E_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cistanoside E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cistanoside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cistanoside E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cistanoside E_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cistanoside E_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cistanoside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cistanoside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cistanoside e_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cistanoside e_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)ethoxy)-6-(hydroxymethyl)oxan-4-yl)oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)ethoxy)-6-(hydroxymethyl)oxan-4-yl)oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

97400-08-3

Role

alias

Source

itcmdb_public

Preferred

Name

97400-08-3

Role

alias

Source

HERB_v2

Preferred

Name

AC1NSTNG

Role

alias

Source

TCMBank

Preferred

Name

DTXSID601317773

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601317773

Role

alias

Source

itcmdb_public

Preferred

Name

cistanoside e

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cistanoside E_Qt(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)ethoxy)-6-(hydroxymethyl)oxan-4-yl)oxy-6-methyloxane-3,4,5-triol97400-08-3AC1NSTNGDTXSID601317773

Cross References

Trusted external identifiers retained for this final record.

Cas

97400-08-3

Herb

HBIN020948HBIN020949

Npass

NPC32931

Tcmid

3755

Tcmsp

MOL008859MOL008860

Sym Map

SMIT10075SMIT10076SMIT14692

Tcm Id

5287

Pub Chem

21632979

Tcmbank

TCMBANKIN021363TCMBANKIN024541

Etcm Ingredient

Cistanoside E

Itcmdb Generated

ITX-INGREDIENT-034FFDC47663

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H32O12/c1-9-14(24)16(26)17(27)21(31-9)33-19-15(25)13(8-22)32-20(18(19)28)30-6-5-10-3-4-11(23)12(7-10)29-2/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17+,18+,19-,20+,21-/m0/s1

Mol Wt

476.4750000000002

Cas Id

97400-08-3

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O

Mol Log P

-2.388399999999998

Version

v1,v2

In Ch Ikey

KNVLNWLGXNQJNJ-MGXJDOAZSA-N

Ob Score

8.3307868.3307864128.3319.5769.5762615699.576262

Suppress

Num Hdonors

Drug Likeness

0.211

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]2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O

Molecule Weight

330.37476.53

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O

Herb Alias Names

97400-08-3(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)ethoxy)-6-(hydroxymethyl)oxan-4-yl)oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triolDTXSID601317773

Molecular Weight

476.190

Molecular Weight

476.47

Molecule Formula

C21H32O12

Molecular Formula

C21H32O12

Molecular Formula

C21H32O12

Molecular Formula

C21H32O12

Num Rotatable Bonds

Link Ingredient Id

10075.0

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.211