ITCMDBv1
IngredientID 3542

Isochlorogenicacid a

C25H24O12

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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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Herb: 12Ingredient: 1Reference: 1Target: 14Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3542
Core Entity Id
7123
Source Entity Count
1
Preferred Name
Isochlorogenicacid a
Name En
Pubchem Id
12358846
Smiles Canonical
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O
Molecular Formula
C25H24O12
Molecular Weight
516.4550
Inchikey
IYXQRCXQQWUFQV-RDJMKVHDSA-N
Inchi
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
Isomeric Smiles
C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O
Cas Id
Ob Score
1.7857
Mol Logp
1.0296
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
7
Drug Likeness
0.1560
Polar Surface Area
189.0000
Molecular Volume
339.0000
Alogp
1.0000

Names

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

Name
(E,E)-3,5-Di-O-Caffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,4-Di-O-Caffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5 Dicaffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5-Di-O-Caffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isochlorogenicacid A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,E)-3,5-Di-O-Caffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,E)-3,5-Di-O-caffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,E)-3,5-Di-O-caffeoylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e,e)-3,5-di-o-caffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e,e)-3,5-di-o-caffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-Di-O-Caffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Di-O-caffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Dicaffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Dicaffeoylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4-Dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-di-o-caffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-di-o-caffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-di-o-caffeoylquinic acid;1,4-dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-di-o-caffeoylquinic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4-dicaffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-dicaffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5 Dicaffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Di-O-Caffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dicaffeoyl quinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-O-Dicaffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-O-dicaffeoyl quinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-O-dicaffeoyl quinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-di-O-caffeoyl quinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-di-o-caffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-di-o-caffeoylquinic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-di-o-caffeoylquinic,acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-dicaffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dicaffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-o-dicaffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-o-dicaffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dicaffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dicaffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dicaffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dicaffeoylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isochlorogenic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isochlorogenicacid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isochlorogenicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isochlorogenicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
积雪草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苍耳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花(忍冬)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花;蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIN YIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse;Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera japonica;Lonicera dasystyla;Lonicera hypoglauca
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Centella asiatica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chrysanthemum morifolium Ramat
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Honeysuckle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse;Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Siberian Cocklebur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-3,5-Di-O-caffeoylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-3,5-Di-O-caffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Di-O-caffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Di-O-caffeoylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dicaffeoylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dicaffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dicaffeylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dicaffeylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dicqa
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dicqa
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-di-O-caffeoylquinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1182-34-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1182-34-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2450-53-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2450-53-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
251320-68-0
Role
alias
Source
HERB_v2
Preferred
No
Name
251320-68-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-DCQA
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-DCQA
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Di-O-caffeoylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Di-O-caffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dicaffeoyl-epi-quinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dicaffeoyl-epi-quinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dicaffeoylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dicaffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-di-O-caffeoyl quinic acid_Isochlorogenic acid A
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-di-o-caffeoylquinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-diferuoylquinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
50048OZ68I
Role
alias
Source
HERB_v2
Preferred
No
Name
50048OZ68I
Role
alias
Source
itcmdb_public
Preferred
No
Name
879305-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
879305-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
89919-62-0
Role
alias
Source
HERB_v2
Preferred
No
Name
89919-62-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isochlorogenic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochlorogenic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 91529
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 91529
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinic acid 3,5-di-O-caffeate
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinic acid 3,5-di-O-caffeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
isochlorogenic acid A
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1,4-O-dicaffeoyl quinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4-O-dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(E,E)-3,5-Di-O-Caffeoylquinic Acid1,4-Di-O-Caffeoylquinic Acid3,5 Dicaffeoylquinic Acid3,5-Di-O-Caffeoylquinic Acid1,4-Dicaffeoylquinic Acid1,4-di-o-caffeoylquinic acid;1,4-dicaffeoylquinic acid1,4-di-o-caffeoylquinic,acid3,5-Dicaffeoyl quinic acid3,5-O-Dicaffeoylquinic Acid3,5-O-dicaffeoyl quinic acid3,5-di-O-caffeoyl quinic acid3,5-di-o-caffeoylquinic,acid3,5-dicaffeoylquinic acidDicaffeoylquinic AcidIsochlorogenic acid A积雪草苍耳菊花金银花金银花(忍冬)金银花;蒲公英青蒿CANG ERJIN YIN HUALonicera confuse;Taraxacum mongolicumLonicera japonicaLonicera japonica;Lonicera dasystyla;Lonicera hypoglaucaArtemisia annuaCentella asiaticaChrysanthemum morifolium RamatJapanese HoneysuckleLonicera confuseLonicera confuse;DandelionSiberian Cocklebur(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid(3S,5S)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid1,4-Dicaffeylquinic acid1,4-Dicqa1182-34-92450-53-5251320-68-03,5-DCQA3,5-Dicaffeoyl-epi-quinic acid3,5-di-O-caffeoyl quinic acid_Isochlorogenic acid A3,5-diferuoylquinic acid50048OZ68I879305-14-389919-62-0NSC 91529Quinic acid 3,5-di-O-caffeate1.解表药(28-28)2.清热药(64-64)exterior-releasing medicinalheat-clearing medicinal2.发散风热药(12-12)2.清热燥湿药(10-10)3.清热解毒药(30-30)5.清虚热药(5-5)deficiency heatclearing medicinalheat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinalwind-heat dispersing1,4-O-dicaffeoyl quinic acid1,4-O-dicaffeoylquinic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
2450-53-589919-62-0
Herb
HBIN001420HBIN001447HBIN007601HBIN007602HBIN007672HBIN007673HBIN007681HBIN023636HBIN024871HBIN030581
Npass
NPC15336NPC210040NPC216330NPC24146
Tcmid
11325309033090533470410694107041368413695412
Tcmsp
MOL006502MOL007315MOL007316MOL009312MOL010033MOL011677
Sym Map
SMIT08109SMIT08777SMIT10460SMIT11108SMIT12548SMIT16008SMIT19167SMIT19168SMIT21013SMIT21025
Tcm Id
139701397121406
Pub Chem
1235884613604687136046885316647601503326474310
Tcmbank
TCMBANKIN001518TCMBANKIN001963TCMBANKIN009920TCMBANKIN018594TCMBANKIN021888TCMBANKIN035394TCMBANKIN040350TCMBANKIN040557TCMBANKIN042508TCMBANKIN045215TCMBANKIN055047TCMBANKIN055204TCMBANKIN056165TCMBANKIN058487TCMBANKIN058490TCMBANKIN011235
Etcm Ingredient
(E,E)-3,5-Di-O-caffeoylquinic acid1,4-Di-O-caffeoylquinic acid1,4-Dicaffeoylquinic acid1,4-di-o-caffeoylquinic,acid3,5-Dicaffeoyl quinic acid3,5-O-dicaffeoyl quinic acid3,5-di-o-caffeoyl,quinic,acid3,5-di-o-caffeoylquinic acid3,5-di-o-caffeoylquinic,acid3,5-dicaffeoylquinic acidDicaffeoylquinic acid1,4-O-dicaffeoyl quinic acid
Itcmdb Generated
ITX-INGREDIENT-0B65A81D9428ITX-INGREDIENT-129FE9DCE35BITX-INGREDIENT-13E0FE7F10F3ITX-INGREDIENT-37FD87FC7E91ITX-INGREDIENT-3A2AC2DB4E31ITX-INGREDIENT-4CB9CA37C342ITX-INGREDIENT-4DD6E6995BFCITX-INGREDIENT-65C38ECD4ED0ITX-INGREDIENT-68B624D49544ITX-INGREDIENT-81AD36300C16ITX-INGREDIENT-8BCCB792F240ITX-INGREDIENT-A62B2A33F114ITX-INGREDIENT-A76D2922CB3BITX-INGREDIENT-B12403AEEB01ITX-INGREDIENT-B19231756929ITX-INGREDIENT-C33665C2B432ITX-INGREDIENT-CF79A9E24801ITX-INGREDIENT-D4FFA60121C4ITX-INGREDIENT-D63B82EC4537ITX-INGREDIENT-E15F530D6496ITX-INGREDIENT-FBC7CBEDB50BITX-INGREDIENT-FC1B29FCCEA9ITX-INGREDIENT-823C9D48AC7DITX-INGREDIENT-A1E25E391744

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.580673.71973
Jx
1.584451.596631.63058
Jy
1.678511.682481.73164
Bic
0.634430.65907
Cic
1.489711.62877
Phi
8.935288.96783
Sic
0.687340.71403
Log D
0.2070.222
Sc 0
37
Sc 1
39
Sc 2
56
Type
Blood ingredientsOther ingredients
Alog P
11.6091.6872
Chi 0
27.3277
Chi 1
17.373717.3964
Chi 2
16.615916.7
In Ch I
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
Mol Wt
516.4550000000002516.4550000000003
Pmi X
296.021299.963310.798310.817353.607556.968
Energy
53.3954.6354.6656.6863.0164.28
Sc 3 C
16
Sc 3 P
6869
Smiles
C1([H])([H])C(C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c2O[H])c([H])c2[H])C([H])(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c3O[H])c([H])c3[H]C1([H])([H])C(C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])C([H])(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[H]C1([H])([H])C(O[H])(C(=O)O[H])C([H])([H])[C@]([H])(OOc(c([H])c2\C([H])=C([H])\C(C([H])([H])[H])=O)c(O[H])c([H])c2[H])C([H])(O[H])[C@@]1([H])OOc(c([H])c3\C([H])=C([H])\C(C([H])([H])[H])=O)c(O[H])c([H]) c3[H]C1([H])([H])[C@@]([H])(OC([H])([H])C(=O)\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])C([H])(O[H])[C@]([H])(OC([H])([H])C(=O)\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[H])C([H])([H])C1(C(O[H])=O )O[H]C1([H])([H])[C@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H]C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O[C@]1([H])(OC(=O)\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])C([H])([H])C(C(=O)O[H])(O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[H])C1([H])O[H]c1([H])c([H])c(\C([H])=C([H])\C(C([H])([H])C2([H])[C@]([H])(O[H])C([H])([H])C(C(=O)O[H])(OC(=O)\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])C([H])([H])[C@]2([H])O[H])=O)c([H])c(O[H])c1O[H]
Zagreb
190
37 Flag
37
Chi 3 C
3.434353.54545
Chi 3 P
13.122113.2972
Chi V 0
19.091519.3904
Chi V 1
10.829610.832611.1546
Chi V 2
8.327958.349228.76074
C Count
2527
Kappa 1
31.5266
Kappa 2
14.0625
Kappa 3
8.741029
Mol Log P
1.0295999999999991.0296
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
125.767129.752
Chi 3 Ch
0
Dipole X
-2.2519-6.176910.14152.149092.149174.68181
Dipole Y
-4.61501-4.61552-5.80698-6.44667-7.15247.35386
Dipole Z
-0.82054-0.91485-1.14208-1.143710.181151.5103
Iac Mean
1.493521.51835
In Ch Ikey
IYXQRCXQQWUFQV-RDJMKVHDSA-NKRZBCHWVBQOTNZ-RDJMKVHDSA-N
Is Chiral
0
Ob Score
1.7856527211.7856531.7861.8087019221.8087021.8093.6263.6264859563.62648648.1448679648.14486848.145
Suppress
0
Tcm Name
积雪草苍耳菊花金银花金银花(忍冬)金银花;蒲公英青蒿
Chi V 3 C
1.25331.265951.34603
Chi V 3 P
5.59545.596846.06128
Es Sum D O
36.22536.44336.737
Es Sum T N
0
E Adj Equ
576.987
E Adj Mag
762.424
Hba Count
45
Hbd Count
56
Iac Total
92.619994.092
Jurs Rasa
0.430190.441920.442220.442820.446090.46745
Jurs Rncg
0.090630.091230.09736
Jurs Rncs
3.087963.108523.301853.554353.59319
Jurs Rpcg
0.163010.16340.19337
Jurs Rpcs
0.394670.748060.787430.887390.94492
Jurs Rpsa
0.532540.55390.557170.557770.558070.5698
Jurs Sasa
759.62761.297763.597764.687769.523769.55
Jurs Tasa
327.51338.137338.861340.069340.31357.459
Jurs Tpsa
407.228420.759425.46429.24429.454433.787
Num Atoms
37
Num Bonds
39
Num Rings
3
Shadow Xy
129.064134.253135.293136.586136.639137.92
Shadow Xz
86.113787.143687.148887.244592.289298.5289
Shadow Yz
40.695941.194641.228841.766841.831450.8455
Shadow Nu
3.884734.080864.138944.496394.496754.7502
Tcm Name2
CANG ERJIN YIN HUALonicera confuse;Taraxacum mongolicumLonicera japonicaLonicera japonica;Lonicera dasystyla;Lonicera hypoglauca
V Adj Equ
431.675
V Adj Mag
490.261
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/3,5-dicaffeoylquinic acid.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/积雪草/structure/3,5-di-o-caffeoylquinic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera confuse/structure/3,5-di-O-caffeoylquinic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/3,5-O-dicaffeoyl quinic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/3,5-di-O-caffeoyl quinic acid.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/3,5-dicaffeoylquinic acid.mol2/TCM_database/2003_3d_all/2258.mol2/TCM_database/2007_3d_all/05413.mol2/TCM_database/2007_3d_all/11328.mol2
Reference
6660, 5508
Chi V 3 Ch
0
Dipole Mag
5.217425.21827.357457.543278.109248.52713
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
68.25968.30568.628
Es Sum Ss O
10.14710.2375.136
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.146128.1855
Kappa 2 Am
11.74611.7723
Kappa 3 Am
7.079427.098027.3004
Num Hdonors
7
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
7.487.4927.679
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.751-0.946-0.949
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.2434.2924.646
Es Sum Dss C
-3.147-3.724-3.744
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-478.725-478.753-479.079-488.628-499.491-499.965
Jurs Dpsa 3
152.714155.578157.219158.444158.459158.51
Jurs Fnsa 1
0.811050.811060.813690.821620.826590.82836
Jurs Fnsa 2
-3.33281-3.4687-3.46873-3.48002-3.51358-3.54274
Jurs Fnsa 3
-0.1882-0.19011-0.19017-0.19081-0.19267-0.19504
Jurs Fpsa 1
0.171630.17340.178370.18630.188930.18894
Jurs Fpsa 2
0.261450.305950.318270.332090.33680.33681
Jurs Fpsa 3
0.011510.012140.01310.015080.015790.01581
Jurs Pnsa 1
621.338624.124624.151630.631632.089
Jurs Pnsa 2
-2548.55-2657.33-2668.99-2669.24-2669.36-2697.07
Jurs Pnsa 3
-143.91-145.699-146.292-146.336-146.355-148.483
Jurs Ppsa 1
130.666132.598135.496142.259145.399
Jurs Ppsa 3
11.520212.151812.17368.80369.222679.97599
Jurs Wnsa 1
474.097474.452480.097480.278480.316483.35
Jurs Wnsa 2
-1948.85-2027.42-2029.13-2053.27-2054.04-2054.2
Jurs Wnsa 3
-110.046-111.174-111.255-112.579-112.609-113.04
Jurs Wpsa 1
101.396102.926108.629111.888111.89299.4753
Jurs Wpsa 3
6.731997.005737.594698.796769.351389.3679
Num Pi Bonds
0
Tcm Name En
Artemisia annuaCentella asiaticaChrysanthemum morifolium RamatJapanese HoneysuckleLonicera confuseLonicera confuse;DandelionSiberian CockleburSiberian Cocklebur
Level1 Name
1.解表药(28-28)2.清热药(64-64)
Level2 Name
2.发散风热药(12-12)2.清热燥湿药(10-10)3.清热解毒药(30-30)5.清虚热药(5-5)
Admet Psa 2 D
206.541215.471
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
7
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.362-1.377-1.449
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.993-4.795-4.937
Es Sum Sss Nh
0
Es Sum Ssss C
-2.24-2.32-2.479
Es Sum Ssss N
0
Nplus O Count
1112
Num H Donors
57
Admet Alog P98
1.6091.687
Admet Ext Ppb
-4.29297-4.76354-5.40578
Drug Likeness
0.156
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
2426
Num Ring Bonds
18
Organic Count
37
Rad Of Gyration
5.24835.290175.33065.331046.580386.77272
Shadow Xyfrac
0.422870.470090.485350.485630.522560.52542
Shadow Xzfrac
0.575560.599440.60290.628470.6362
Shadow Yzfrac
0.622150.658250.658860.668730.67610.67624
Strain Energy
40.0740.6640.7842.5444.4655.07
Es Count Ss Ch2
23
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
514.148516.127
Molecular Sasa
709.134717.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.266325.139825.243425.493225.494925.5123
Shadow Ylength
10.256311.036811.038111.499813.08319.77079
Shadow Zlength
5.370775.669635.669696.098986.160396.24657
Level1 Name En
exterior-releasing medicinalheat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinalheat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinalwind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)OC1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Molecular Savol
631.467637.073
Molecule Weight
516.49544.55
Num Atom Classes
223437
Num Bridge Bonds
0
Num H Acceptors
1112
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.1227-6.81585
Admet Solubility
-3.366-4.043-4.106
Canonical Smiles
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
Herb Alias Names
1182-34-91,4-Dicqa1,4-Di-O-caffeoylquinic acid1,4-Dicaffeylquinic acidNSC 9152950048OZ68I(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid(3S,5S)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid251320-68-0
Minimized Energy
13.3213.851414.1418.559.21
Molecular Weight
514.150516.130530.140544.160
Molecular Volume
339341379.01379.35380.72382.44384.15388.61
Molecular Weight
514.478516.4 g/mol516.45516.451544.55545
Molecule Formula
C25H24O12
Num Macro Chains
0
Molecular Formula
C25H24O12C26H26O11C26H26O12C27H28O12
Molecular Formula
C25H24O12C26H26O11C27H28O12
Molecular Formula
C25H24O12
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
37
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
119
Molecular Polar Sasa
351.711357.741
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
02
Molecular Solubility
-3.851-3.857-4.009
Admet Ext Hepatotoxic
-5.10094-6.38792-7.19847
Admet Unknown Alog P98
0
Molecular Surface Area
488.61489.17493.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
02
Admet Absorption Level
3
Admet Solubility Level
23
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1112
Molecular Polar Surface Area
189202.05211211.27
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.490.504
Admet Ext Ppb Applicability#Md
15.754315.931317.7419
Fda Maximum Daily Dose (Fdamdd)
0.0390.0450.1740.4190.5140.7020.7270.929
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.146413.147314.1269
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.4090.4310.432
Admet Ext Hepatotoxic Applicability#Md
10.380411.330412.1048
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0002140.0002151.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0001050.0020570.036726
Quantitative Estimate Of Drug Likeness（Qed）
0.1380.1530.1560.1570.158