ITCMDBv1
IngredientID 28831

Oxypaeoniflora

C23H28O12

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28831
Core Entity Id
35232
Source Entity Count
1
Preferred Name
Oxypaeoniflora
Name En
Pubchem Id
122173153
Smiles Canonical
C([H])([H])([H])[C@]12[C@](O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])([C@](C([H])([H])OC(c4c([H])c([H])c(O[H])c([H])c4[H])=O)([C@@]([H])(O5)O1)[C@]6([H])[C@@ ]5(O[H])C2([H])[H])C6([H])[H]
Molecular Formula
C23H28O12
Molecular Weight
496.4650
Inchikey
FCHVXNVDFYXLIL-WRJNSLSBSA-N
Inchi
InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
Isomeric Smiles
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Cas Id
39011-91-1
Ob Score
19.3968
Mol Logp
-1.6519
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.2470
Polar Surface Area
185.0000
Molecular Volume
303.0000
Alogp
-2.0000

Names

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

Name
Oxypaeoniflora
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxypaeoniflorin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxypaeoniflorin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxypaeoniflora
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxypaeoniflora
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxypaeoniflora
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxypaeoniflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxypaeoniflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxypaeoniflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxypaeoniflorin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxypaeoniflorin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxypaeoniflorin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oxypaeoniflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
oxypaeoniflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
oxypaeoniflorin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芍;白芍药;草芍药;赤芍;赤芍药;川赤芍;牡丹皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SHAO; BAI SHAO YAO; CAO SHAO YAO; CHI SHAO wild; CHI SHAO YAO; CHUAN CHI SHAO; MU DAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peony; Common Peony (wiId); Obovate Peony ; Subshrubby Peony Bark; Veitch Peony
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene ?-D-Glucopyranoside deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene ?-D-Glucopyranoside deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
39011-91-1
Role
alias
Source
HERB_v2
Preferred
No
Name
39011-91-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3A7O4NBD5S
Role
alias
Source
itcmdb_public
Preferred
No
Name
3A7O4NBD5S
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50378696
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1078550
Role
alias
Source
SymMap_v2
Preferred
No
Name
J17.727J
Role
alias
Source
itcmdb_public
Preferred
No
Name
J17.727J
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 258310
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 258310
Role
alias
Source
itcmdb_public
Preferred
No
Name
OXYPEONIFLORIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxypaeoniflora
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxypaeoniflora
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxypaeoniflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxypaeoniflorin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxypeoniflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3A7O4NBD5S
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3A7O4NBD5S
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1aR-(1a?,2?,3a?,5?,5a?,5b?)]-Tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl-?-D-Glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1aR-(1a?,2?,3a?,5?,5a?,5b?)]-Tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl-?-D-Glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

OxypaeoniflorinOxypaeoniflorin_Qt白芍;白芍药;草芍药;赤芍;赤芍药;川赤芍;牡丹皮茯苓BAI SHAO; BAI SHAO YAO; CAO SHAO YAO; CHI SHAO wild; CHI SHAO YAO; CHUAN CHI SHAO; MU DAN PICommon Peony; Common Peony (wiId); Obovate Peony ; Subshrubby Peony Bark; Veitch PeonyPoria cocos2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene ?-D-Glucopyranoside deriv.39011-91-13A7O4NBD5SBDBM50378696CHEMBL1078550J17.727JNSC 258310OXYPEONIFLORINUNII-3A7O4NBD5S[1aR-(1a?,2?,3a?,5?,5a?,5b?)]-Tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl-?-D-Glucopyranoside4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
39011-91-1
Herb
HBIN038491HBIN038492HBIN038493
Npass
NPC161626NPC293568
Tcmid
164443285134475
Tcmsp
MOL001933MOL005089MOL005090MOL007006
Sym Map
SMIT00132SMIT06898SMIT25914
Tcm Id
18482051223553
Pub Chem
12217315313195891146158803216311054295594688288399650
Tcmbank
TCMBANKIN009680TCMBANKIN038298TCMBANKIN053792TCMBANKIN060072
Etcm Ingredient
oxypaeoniflorin
Itcmdb Generated
ITX-INGREDIENT-003BD02BDC4AITX-INGREDIENT-3E5D87BC94D0ITX-INGREDIENT-860C8BA5D27DITX-INGREDIENT-DCD2EDCBE9D6

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredientsBlood ingredients,Other ingredientsOther ingredients
Alog P
-2
In Ch I
InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
Mol Wt
496.4650000000001
Smiles
C([H])([H])([H])[C@]12[C@](O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])([C@](C([H])([H])OC(c4c([H])c([H])c(O[H])c([H])c4[H])=O)([C@@]([H])(O5)O1)[C@]6([H])[C@@ ]5(O[H])C2([H])[H])C6([H])[H]CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)Oc1(O[H])c([H])c([H])c(C(=O)OC([H])([H])[C@@]([C@]([H])(O2)O3)([C@]([H])([C@]34O[H])C5([H])[H])[C@@]5(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]2(C([H])([ H])[H])C4([H])[H])c([H])c1[H]
37 Flag
37
C Count
23
Mol Log P
-1.651899999999999
N Count
0
O Count
12
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
FCHVXNVDFYXLIL-WRJNSLSBSA-N
Ob Score
19.39679619.3967960819.39721.8766087621.87660921.877
Suppress
0
Tcm Name
白芍;白芍药;草芍药;赤芍;赤芍药;川赤芍;牡丹皮茯苓
Tcm Name2
BAI SHAO; BAI SHAO YAO; CAO SHAO YAO; CHI SHAO wild; CHI SHAO YAO; CHUAN CHI SHAO; MU DAN PI
Mol2 Path
/TCM_database/2003_3d_all/6548.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/oxypaeoniflorin.mol2
Reference
2, 660
Num Hdonors
6
Tcm Name En
Common Peony; Common Peony (wiId); Obovate Peony ; Subshrubby Peony Bark; Veitch PeonyPoria cocos
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
6
Drug Likeness
0.247
Num Hacceptors
12
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Molecule Weight
334.35496.51
Num H Acceptors
12
Canonical Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O
Herb Alias Names
Oxypaeoniflorin39011-91-1UNII-3A7O4NBD5S3A7O4NBD5SOXYPEONIFLORINNSC 258310NSC-258310J17.727J[1aR-(1a?,2?,3a?,5?,5a?,5b?)]-Tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl-?-D-Glucopyranoside2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene ?-D-Glucopyranoside deriv.NSC 258310OxypaeoniflorinOxypeoniflorin
Molecular Weight
496.160
Molecular Volume
303
Molecular Weight
496496.46
Molecule Formula
C23H28O12
Molecular Formula
C23H28O12
Molecular Formula
C23H28O12
Molecular Formula
C23H28O12
Num Rotatable Bonds
6
Num Rotatable Bonds
7
Molecular Polar Surface Area
185
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.247