ITCMDBv1
IngredientID 28925

Paeoniflorin

C17H18O6

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Relationship Network

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

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28925
Core Entity Id
35335
Source Entity Count
1
Preferred Name
Paeoniflorin
Name En
Pubchem Id
102004404
Smiles Canonical
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O
Molecular Formula
C17H18O6
Molecular Weight
318.3250
Inchikey
DBUHUWAIMGXDHQ-BHZIWHCISA-N
Inchi
InChI=1S/C17H18O6/c1-14-8-16(19)11-7-17(14,20)15(11,13(22-14)23-16)9-21-12(18)10-5-3-2-4-6-10/h2-6,11,13,19-20H,7-9H2,1H3/t11-,13-,14+,15+,16-,17+/m1/s1
Isomeric Smiles
C[C@@]12CCC3[C@@](C1)(O[C@@H]([C@@]3(COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O2)O
Cas Id
23180-57-6
Ob Score
10.2207
Mol Logp
-0.9674
Num H Donors
2
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.3060
Polar Surface Area
164.0000
Molecular Volume
297.0000
Alogp
-1.0000

Names

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

Name
Paeoniflorin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paeonioflorin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paeoniflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paeoniflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeoniflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeoniflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paeoniflorin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paeoniflorin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeoniflorin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeonioflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeonioflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeonioflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
paeoniflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
paeoniflorin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
paeonioflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
paeonioflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.beta.-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl
Role
alias
Source
TCMBank
Preferred
No
Name
21AIQ4EV64
Role
alias
Source
HERB_v2
Preferred
No
Name
21AIQ4EV64
Role
alias
Source
itcmdb_public
Preferred
No
Name
23180-57-6
Role
alias
Source
HERB_v2
Preferred
No
Name
23180-57-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
23180-57-6
Role
alias
Source
TCMBank
Preferred
No
Name
697300-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
697300-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-15908
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-15908
Role
alias
Source
TCMBank
Preferred
No
Name
AC-15908
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-15908
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-002238
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015962161
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015962161
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015962161
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015962161
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040756141
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040756141
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09959
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6494
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6494
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0135211
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0135211
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 245-476-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 245-476-2
Role
alias
Source
HERB_v2
Preferred
No
Name
G17662
Role
alias
Source
HERB_v2
Preferred
No
Name
G17662
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7686
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7686
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-24696
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-24696
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 178886
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 178886
Role
alias
Source
HERB_v2
Preferred
No
Name
Paeonia moutan
Role
alias
Source
HERB_v2
Preferred
No
Name
Paeonia moutan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paeoniflorgenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Paeoniflorgenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paeoniflorin
Role
alias
Source
TCMBank
Preferred
No
Name
Paeoniflorin (>80%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paeoniflorin (>80%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Peoniflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peoniflorin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-21AIQ4EV64
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-21AIQ4EV64
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,3R,5R,6R,8S)-3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,3R,5R,6R,8S)-3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoyl paeoniflorin_qt 2
Role
alias
Source
TCMBank
Preferred
No
Name
galloylpaeoniflorin_qt 2
Role
alias
Source
TCMBank
Preferred
No
Name
isopaeoniflorin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
paeonioflorin_qt
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Paeoniflorin_QtPaeonioflorin.beta.-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl21AIQ4EV6423180-57-6697300-41-7AC-15908AIDS-002238AKOS015962161AKOS040756141C09959CCRIS 6494CS-0135211EINECS 245-476-2G17662HY-N7686MS-24696NSC 178886Paeonia moutanPaeoniflorgeninPaeoniflorin (>80%)PeoniflorinUNII-21AIQ4EV64[(1R,2S,3R,5R,6R,8S)-3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoatebenzoyl paeoniflorin_qt 2galloylpaeoniflorin_qt 2isopaeoniflorin_qtpaeonioflorin_qt

Cross References

Trusted external identifiers retained for this final record.

Cas
23180-57-6
Hit
C0705
Herb
HBIN038606HBIN038607HBIN038624
Npass
NPC16388NPC56594
Tcmid
16514
Tcmsp
MOL001924MOL001925MOL007002
Sym Map
SMIT00129SMIT00361SMIT04267
Tcm Id
10215134441344513446134471344813449143091431014311143121463514636169481694916950169511695216953186411864218643186441864519196191971919819199192002053020531205322080212602355923560235612356223563235642356523566235672356823569235702357123572235732357423575235762357724932249332493424935
Pub Chem
102004404118701402119733361221301851221731831231390612901004312931682913469310613770637642599044253445358140468828775134023053384387534863375458396691844574787565
Tcmbank
TCMBANKIN010471TCMBANKIN014616TCMBANKIN036889
Etcm Ingredient
Paeoniflorinpaeonioflorin
Itcmdb Generated
ITX-INGREDIENT-BC1760BCC4C2ITX-INGREDIENT-D8855F856CC8

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients,QC ingredientsOther ingredients
Alog P
-1
In Ch I
InChI=1S/C17H18O6/c1-14-8-16(19)11-7-17(14,20)15(11,13(22-14)23-16)9-21-12(18)10-5-3-2-4-6-10/h2-6,11,13,19-20H,7-9H2,1H3/t11-,13-,14+,15+,16-,17+/m1/s1InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1InChI=1S/C23H30O11/c1-21-8-7-14-22(20(33-21)34-23(14,29)10-21,11-30-18(28)12-5-3-2-4-6-12)32-19-17(27)16(26)15(25)13(9-24)31-19/h2-6,13-17,19-20,24-27,29H,7-11H2,1H3/t13?,14?,15?,16?,17?,19?,20-,21+,22-,23+/m0/s1
Mol Wt
318.325480.4660000000001482.4820000000001
Cas Id
23180-57-6
Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)OCC12CCC3C(C1)(OC(C3(COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O2)O
37 Flag
37
C Count
23
Mol Log P
-0.9673999999999989-1.3574999999999990.8183
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
DBUHUWAIMGXDHQ-BHZIWHCISA-NGWQHMWOOQLVRLG-JGAAPJFWSA-NYKRGDOXKVOZESV-WRJNSLSBSA-N
Ob Score
10.2206849210.22068510.22153.8753.87037553.8703751668.1757618868.17576268.176
Suppress
0
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/赤芍/Paeonia lactiflora/structure/paeoniflorin.mol2
Num Hdonors
25
Num H Donors
5
Drug Likeness
0.3060.3170.803
Num Hacceptors
116
Isomeric Smiles
C[C@@]12CCC3[C@@](C1)(O[C@@H]([C@@]3(COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O2)OC[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O)OC[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Molecule Weight
318.35480.51
Num H Acceptors
11
Canonical Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O)OCC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)OCC12CCC3C(C1)(OC(C3(COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O2)O
Herb Alias Names
23180-57-6PeoniflorinPaeonia moutanNSC 178886UNII-21AIQ4EV6421AIQ4EV64CCRIS 6494EINECS 245-476-2Paeoniflorin (>80%)
Molecular Weight
480.160
Molecular Volume
297
Molecular Weight
480.46
Molecule Formula
C23H28O11
Molecular Formula
C23H28O11
Molecular Formula
C23H28O11
Molecular Formula
C17H18O6C23H28O11C23H30O11
Num Rotatable Bonds
36
Num Rotatable Bonds
7
Molecular Polar Surface Area
164
Fda Maximum Daily Dose (Fdamdd)
0.0130.014
Quantitative Estimate Of Drug Likeness（Qed）
0.306