Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 3Reference: 5Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35497
- Core Entity Id
- 42645
- Source Entity Count
- 1
- Preferred Name
- Caffeate
- Name En
- Pubchem Id
- 1549111
- Smiles Canonical
- O=C(O)/C=C/c1ccc(O)c(O)c1
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.1590
- Inchikey
- QAIPRVGONGVQAS-DUXPYHPUSA-N
- Inchi
- InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)O)O)O
- Cas Id
- Ob Score
- 25.7640
- Mol Logp
- 1.1956
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4720
- Polar Surface Area
- 77.7500
- Molecular Volume
- 131.3600
- Alogp
- 1.4430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(3,4-Dihydroxy-Phenyl)-Acrylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-Caffeic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(3,4-Dihydroxy-Phenyl)-Acrylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(3,4-dihydroxy-phenyl)-acrylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(3,4-dihydroxy-phenyl)-acrylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caffeate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caffeate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caffeic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caffeic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caffeic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-Caffeic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-caffeic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-caffeic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caffeic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-caffeic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
月季花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
杜仲; 薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苍耳子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蒲公英;小蓟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
薄荷;北沙参;备玄参;萹蓄;车桑仔叶;川芎;丹蔘;毒参;杜仲;高贵春黄菊;革叶猕猴桃;华钩藤;华南猕猴桃;黄褐毛忍冬;尖紫苏叶;金花猕猴桃;金毛狗;金银花(忍冬);京梨猕猴桃;苦蒿;块茎糙苏;阔叶猕猴桃;庐山石韦;落叶松叶金丝桃;毛地黄(紫花洋地黄);毛花猕猴桃;毛曼陀罗叶;美味猕猴桃;猕猴梨;猕猴桃;木天蓼;木贼;南方菟丝子;南非钩麻;柠檬;柠檬皮;蒲公英;日本黄柏;桑黄;山楂;麝香草;升麻;圣地红景天;四季青;台湾芙蓉;台湾蒲公英;铜色鸡纳树;细毡毛忍冬;仙鹤草;小果咖啡;缬草;兴安升麻;旋覆花;洋蓍草;药用蒲公英;一枝黄花;异株荨麻;茵陈蒿;罂粟;蜘蛛香;紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO HE; BEI SHA SHEN; BEI XUAN SHEN; BIAN XU; CHE SANG ZI YE; CHUAN XIONG; DAN SHEN; DU SHEN; DU ZHONG;GAO GUI CHUN HUANG JU; GE YE MI HOU TAO; HUA GOU TENG; HUA NAN MI HOU TAO; HUANG HE MAO REN DONG; JIANZI SU YE; JIN HUA MI HOU TAO; JIN MAO GOU; JIN YIN HUA; JING LI MI HOU TAO; KU HAO; KUAI JING CAO SU;KUO YE MI HOU TAO; LU SHAN SHI WEI; LUO YE SONG YE JIN SI TAO; MAO DI HUANG; MAO HUA MI HOU TAO; MAOMAN TUO LUO YE; MEI WEI MI HOU TAO; MI HOU LI; MI HOU TAO; MU TIAN LIAO; MU ZEI; NAN FANG TU SI ZI; NANFEI GOU MA; NING MENG; NING MENG PI; PU GONG YING; RI BEN HUANG BAI; SANG HUANG; SHAN ZHA; SHE XIANGCAO; SHENG MA; SHENG DI HONG JING TIAN; SI JI QING; TAI WAN FU RONG; TAI WAN PU GONG YING; TONG SE JINA SHU; XI ZHAN MAO REN DONG; XIAN HE CAO; XIAO GUO KA FEI; XIE CAO; XING AN SHENG MA; XUAN FU HUA;YANG SHI CAO; YAO YONG PU GONG YING; YI ZHI HUANG HUA; YI ZHU QIAN MA; YIN CHEN HAO; YING SU; ZHI ZHUXIANG; ZI CAO; GUAI JING CAO SU; YI ZHI HUANG HU; Occurs in many plants; CHUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dandelion;XIAO JI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eucommia ulmoides; Mentha haplocalyx Briq
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Morus alba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Mint ; Coastal Glehnia; Buerger Figwort; Common Knotgrass; Clammy Hopseedbush Leaf; (Wallich Ligusticum); Danshen; Poisonous Buttercup; Eucommia; Common Chamomile;Coriaceousleaf Actinidia; Chinese Gambirplant; Greyleaf Actinidia; Yellowhair Honeysuckle; Acute Common Perilla Leaf; Goldflower Actinidia; Scythian Lamb; JapaneseHoneysuckle; Henry Actinidia; BIin Conyza; Tuberousroot Jerusalemsage; Broadleaf Actinidia; Shearer’s Pyrrosia Frond; Larch-leaf St.John’swort*; Common Foxglove;Hairyflower Actinidia; Hairy Datura Leaf; Delicious Actinidia; Bower Actinidia; Yangtao Actinidia; Silvervine Actinidia; Common Scouring Rush; South Dodder Seed; Devil’sClow; Lemon; Lemon Pericarp; Mongolian Dandelion; Japan Corktree*; Phellinus igniarius; Chinese Hawthorn; Thyme; Bugbane; Integripetal Rhodiola; Purpleflower Holly; TaiwanHibiscus ; Taiwan Dandelion*; Cupreous Cinchona*; Shortbraet Honeysuckle; Japanese Argimonia; Arabian Coffeetree; Common Valeriana; Dahurian Bugbane; British Inula; CommonYarrow; Officinal Dandel ion ; Common Goldenrod; Dioecious NettIe; CapiIIary Wormwood; Opium Poppy ; Jatamans Valeriana; Redroot Gromwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Xanthium sibiricum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YUE JI HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(3,4-dihydroxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1- coffee acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxy-trans-cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzeneacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzeneacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzeneacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxybenzeneacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxy cinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dihydroxycinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxycinnamic acid (caffeic acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxycinnamic acid (caffeic acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-2-propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-2-propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxy-phenyl)-acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
331-39-5
Role
alias
Source
HERB_v2
Preferred
No
Name
331-39-5
Role
alias
Source
TCMBank
Preferred
No
Name
331-39-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4361-87-9
Role
alias
Source
TCMBank
Preferred
No
Name
501-16-6
Role
alias
Source
TCMBank
Preferred
No
Name
501-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
501-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
60018_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
60020_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
71693-97-5
Role
alias
Source
TCMBank
Preferred
No
Name
78734C5A-1281-44D4-B8A0-A3188AD437E3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LU7RL
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NO658
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-63211
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-002287
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-026339
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000273846
Role
alias
Source
TCMBank
Preferred
No
Name
AR-360/40806927
Role
alias
Source
TCMBank
Preferred
No
Name
C01197
Role
alias
Source
TCMBank
Preferred
No
Name
C01481
Role
alias
Source
TCMBank
Preferred
No
Name
C0625_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-3331-39-5
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 847
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16433
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17395
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36281
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1320034
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeate
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid 1000 microg/mL in Acetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic acid 1000 microg/mL in Acetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic acid dehydrogenation homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid pure
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, 3,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID5020231
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID5020231
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006624
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 206-361-2
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100208
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7088
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2
Role
alias
Source
TCMBank
Preferred
No
Name
Isocaffeic acid
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001568
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002166
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004734
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007302
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001988
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002166
Role
alias
Source
TCMBank
Preferred
No
Name
KOP
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-C-0625
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069738
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-759-162
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015206-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015206-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017364-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017364-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017364-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022654-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022654-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004400
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 57197
Role
alias
Source
TCMBank
Preferred
No
Name
NSC623438
Role
alias
Source
TCMBank
Preferred
No
Name
OR1165
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000902
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000902
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick0_000902
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick1_000902
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick1_000902
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000902
Role
alias
Source
HERB_v2
Preferred
No
Name
SBB006475
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3682144
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0002982.P003
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058214
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001643
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002943
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1503987
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000528
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000528
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000528
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001612
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001612
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001612
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001694
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001694
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001694
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001686
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001686
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001686
Role
alias
Source
itcmdb_public
Preferred
No
Name
TNP00311
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4482687
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AL002121
Role
alias
Source
TCMBank
Preferred
No
Name
caffeic acid
Role
alias
Source
TCMBank
Preferred
No
Name
caffeic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
caffeic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Caffeic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Caffeate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-caffeic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-caffeic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-caffeic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62); 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
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
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
tonifying and replenishing medicinal; exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23); 2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating 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-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal; wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
caffeic acid (CA);caffeic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
夏枯草;丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunella vulgaris;Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13);2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal;blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(3,4-Dihydroxy-Phenyl)-Acrylic AcidTrans-Caffeic AcidCaffeic Acid月季花杜仲; 薄荷桑叶苍耳子蒲公英;小蓟薄荷;北沙参;备玄参;萹蓄;车桑仔叶;川芎;丹蔘;毒参;杜仲;高贵春黄菊;革叶猕猴桃;华钩藤;华南猕猴桃;黄褐毛忍冬;尖紫苏叶;金花猕猴桃;金毛狗;金银花(忍冬);京梨猕猴桃;苦蒿;块茎糙苏;阔叶猕猴桃;庐山石韦;落叶松叶金丝桃;毛地黄(紫花洋地黄);毛花猕猴桃;毛曼陀罗叶;美味猕猴桃;猕猴梨;猕猴桃;木天蓼;木贼;南方菟丝子;南非钩麻;柠檬;柠檬皮;蒲公英;日本黄柏;桑黄;山楂;麝香草;升麻;圣地红景天;四季青;台湾芙蓉;台湾蒲公英;铜色鸡纳树;细毡毛忍冬;仙鹤草;小果咖啡;缬草;兴安升麻;旋覆花;洋蓍草;药用蒲公英;一枝黄花;异株荨麻;茵陈蒿;罂粟;蜘蛛香;紫草BO HE; BEI SHA SHEN; BEI XUAN SHEN; BIAN XU; CHE SANG ZI YE; CHUAN XIONG; DAN SHEN; DU SHEN; DU ZHONG;GAO GUI CHUN HUANG JU; GE YE MI HOU TAO; HUA GOU TENG; HUA NAN MI HOU TAO; HUANG HE MAO REN DONG; JIANZI SU YE; JIN HUA MI HOU TAO; JIN MAO GOU; JIN YIN HUA; JING LI MI HOU TAO; KU HAO; KUAI JING CAO SU;KUO YE MI HOU TAO; LU SHAN SHI WEI; LUO YE SONG YE JIN SI TAO; MAO DI HUANG; MAO HUA MI HOU TAO; MAOMAN TUO LUO YE; MEI WEI MI HOU TAO; MI HOU LI; MI HOU TAO; MU TIAN LIAO; MU ZEI; NAN FANG TU SI ZI; NANFEI GOU MA; NING MENG; NING MENG PI; PU GONG YING; RI BEN HUANG BAI; SANG HUANG; SHAN ZHA; SHE XIANGCAO; SHENG MA; SHENG DI HONG JING TIAN; SI JI QING; TAI WAN FU RONG; TAI WAN PU GONG YING; TONG SE JINA SHU; XI ZHAN MAO REN DONG; XIAN HE CAO; XIAO GUO KA FEI; XIE CAO; XING AN SHENG MA; XUAN FU HUA;YANG SHI CAO; YAO YONG PU GONG YING; YI ZHI HUANG HUA; YI ZHU QIAN MA; YIN CHEN HAO; YING SU; ZHI ZHUXIANG; ZI CAO; GUAI JING CAO SU; YI ZHI HUANG HU; Occurs in many plants; CHUANGTaraxacum mongolicumDandelion;XIAO JIEucommia ulmoides; Mentha haplocalyx BriqMorus albaWild Mint ; Coastal Glehnia; Buerger Figwort; Common Knotgrass; Clammy Hopseedbush Leaf; (Wallich Ligusticum); Danshen; Poisonous Buttercup; Eucommia; Common Chamomile;Coriaceousleaf Actinidia; Chinese Gambirplant; Greyleaf Actinidia; Yellowhair Honeysuckle; Acute Common Perilla Leaf; Goldflower Actinidia; Scythian Lamb; JapaneseHoneysuckle; Henry Actinidia; BIin Conyza; Tuberousroot Jerusalemsage; Broadleaf Actinidia; Shearer’s Pyrrosia Frond; Larch-leaf St.John’swort*; Common Foxglove;Hairyflower Actinidia; Hairy Datura Leaf; Delicious Actinidia; Bower Actinidia; Yangtao Actinidia; Silvervine Actinidia; Common Scouring Rush; South Dodder Seed; Devil’sClow; Lemon; Lemon Pericarp; Mongolian Dandelion; Japan Corktree*; Phellinus igniarius; Chinese Hawthorn; Thyme; Bugbane; Integripetal Rhodiola; Purpleflower Holly; TaiwanHibiscus ; Taiwan Dandelion*; Cupreous Cinchona*; Shortbraet Honeysuckle; Japanese Argimonia; Arabian Coffeetree; Common Valeriana; Dahurian Bugbane; British Inula; CommonYarrow; Officinal Dandel ion ; Common Goldenrod; Dioecious NettIe; CapiIIary Wormwood; Opium Poppy ; Jatamans Valeriana; Redroot GromwellXanthium sibiricumYUE JI HUA(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid(2E)-3-(3,4-dihydroxyphenyl)acrylic acid(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid(E)-3-(3,4-dihydroxyphenyl)acrylic acid(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid(Z)-3-(3,4-dihydroxyphenyl)acrylic acid(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid1- coffee acid2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI)2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer3,4-Dihydroxy-trans-cinnamate3,4-Dihydroxybenzeneacrylate3,4-Dihydroxybenzeneacrylic acid3,4-Dihydroxycinnamic acid3,4-dihydroxy cinnamic acid3,4-dihydroxycinnamate3,4-dihydroxycinnamic acid (caffeic acid)3-(3,4-Dihydroxyphenyl)-2-propenoic acid3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer3-(3,4-Dihydroxyphenyl)propenoic acid3-(3,4-dihydroxyphenyl)acrylic acid3-(3,4-dihydroxyphenyl)prop-2-enoate3-(3,4-dihydroxyphenyl)prop-2-enoic acid331-39-54-(2'-Carboxyvinyl)-1,2-dihydroxybenzene4-(2-Carboxyethenyl)-1,2-dihydroxybenzene4361-87-9501-16-660018_FLUKA60020_FLUKA71693-97-578734C5A-1281-44D4-B8A0-A3188AD437E3AC1LU7RLAC1NO658AI3-63211AIDS-002287AIDS-026339AKOS000273846AR-360/40806927C01197C01481C0625_SIGMACAS-3331-39-5CCRIS 847CHEBI:16433CHEBI:17395CHEBI:36281CHEMBL1320034CaffeicCaffeic acid 1000 microg/mL in AcetoneCaffeic acid dehydrogenation homopolymerCaffeic acid polymerCaffeic acid pureCaffeic acid, cis-Cinnamic acid, 3,4-dihydroxy-DTXSID5020231DivK1c_006624EINECS 206-361-2EU-0100208HSDB 7088InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2Isocaffeic acidKBio1_001568KBio2_002166KBio2_004734KBio2_007302KBioGR_001988KBioSS_002166KOPLopac-C-0625MLS000069738MolPort-001-759-162NCGC00015206-01NCGC00015206-02NCGC00017364-01NCGC00017364-02NCGC00017364-03NCGC00022654-04NCGC00022654-08NCI60_004400NSC 57197NSC623438OR1165Prestwick0_000902Prestwick1_000902SBB006475SCHEMBL3682144SDCCGMLS-0002982.P003SMR000058214SPBio_001643SPBio_002943SPECTRUM1503987SpecPlus_000528Spectrum2_001612Spectrum4_001694Spectrum_001686TNP00311ZINC4482687ZX-AL002121cis-Caffeic acidtrans-Caffeate1.解表药(28-28)13.补虚药(60-62); 1.解表药(28-28)2.清热药(64-64)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalexterior-releasing medicinalheat-clearing medicinaltonifying and replenishing medicinal; exterior-releasing medicinal1.发散风寒药(16-16)2.发散风热药(12-12)2.活血调经药(11-11)2.补阳药(22-23); 2.发散风热药(12-12)3.清热解毒药(30-30)blood-activating menstruationregulating medicinalheat-clearing and detoxicating medicinalwind-cold-dispersingwind-heat dispersingyang-tonifying medicinal; wind-heat dispersingcaffeic acid (CA);caffeic acid夏枯草;丹蔘(鼠尾草)Prunella vulgaris;Salvia spp2.清热药(64-64);8.活血化瘀药(33-33)heat-clearing medicinal;blood-activating and stasis-resolving medicinal1.清热泻火药(13-13);2.活血调经药(11-11)heat-clearing and fire-purging medicinal;blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
331-39-5
Hit
C1203
Herb
HBIN002455HBIN007126HBIN019296HBIN019297HBIN019298HBIN046726
Npass
NPC1075NPC115400NPC1788NPC294902
Tcmid
23231288732303337423397134443
Tcmsp
MOL000223MOL000414
Sym Map
SMIT00021SMIT02633SMIT03023SMIT21083SMIT27240
Tcm Id
118901189111892118931189411895118961189711898118991190011901119021190311904119051394613947139481394913950139511395213953172531725417255210522105324532245336027
Pub Chem
15491112518689043
Tcmbank
TCMBANKIN042709TCMBANKIN050521TCMBANKIN052118TCMBANKIN054865TCMBANKIN055103TCMBANKIN055298TCMBANKIN057307TCMBANKIN058114TCMBANKIN054111
Etcm Ingredient
Caffeic acid
Itcmdb Generated
ITX-INGREDIENT-046FFF8F5474ITX-INGREDIENT-2D8A5C6C2479ITX-INGREDIENT-429F3DFA2923ITX-INGREDIENT-557A49644FABITX-INGREDIENT-7A0400B2388EITX-INGREDIENT-906599543157ITX-INGREDIENT-9715D4C94830ITX-INGREDIENT-9F6D8E047DD6ITX-INGREDIENT-E2143F6CC6B1ITX-INGREDIENT-E32A83D1E78BITX-INGREDIENT-AE937C4EED00
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.87314
Jx
2.8272
Jy
2.94378
Bic
0.68901
Cic
0.82729
Phi
2.91693
Sic
0.77643
Log D
-0.017
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
1.443
Chi 0
9.84493
Chi 1
6.09222
Chi 2
5.60484
In Ch I
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
Mol Wt
180.159
Pmi X
29.682929.683330.422330.422434.255734.6464
Energy
14.6214.6414.7614.8
Sc 3 C
4
Sc 3 P
18
Smiles
C(O[H])(=O)\C([H])=C([H])\c1c([H])c([H])c(O[H])c(O[H])c1[H]C1=CC(=C(C=C1C=CC(=O)O)O)Oc1(O[H])c(O[H])c([H])c(\C([H])=C([H])\C(O[H])=O)c([H])c1[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[H])c([H])c([H])c1O[H]c1([H])c([H])c(O[H])c(O[H])c([H])c1\C([H])=C([H])\C(O[H])=Oc1([H])c([H])c(\C([H])=C([H])\C(O[H])=O)c([H])c(O[H])c1O[H]c1([H])c(\C([H])=C([H])\C(O)=O)c([H])c(O[H])c(O[H])c1[H]c1([H])c(\C([H])=C([H])\C(O[H])=O)c([H])c(O[H])c(O[H])c1[H]
Zagreb
60
37 Flag
37
Chi 3 C
1.08377
Chi 3 P
3.85904
Chi V 0
6.63664
Chi V 1
3.52366
Chi V 2
2.41972
C Count
9
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
3.7037
Mol Log P
1.1956
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
46.523
Chi 3 Ch
0
Dipole X
-1.56831-3.34501-3.960022.414463.336063.96708
Dipole Y
-1.57243-2.64969-3.19548-3.690851.566172.64706
Dipole Z
-0.00005-0.00014-0.00033-0.000390.00065
Iac Mean
1.50996
In Ch Ikey
QAIPRVGONGVQAS-DUXPYHPUSA-NQAIPRVGONGVQAS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.76425.7643980425.764398; 54.9705454.9705395954.971
Suppress
01
Tcm Name
月季花杜仲; 薄荷桑叶苍耳子蒲公英;小蓟薄荷;北沙参;备玄参;萹蓄;车桑仔叶;川芎;丹蔘;毒参;杜仲;高贵春黄菊;革叶猕猴桃;华钩藤;华南猕猴桃;黄褐毛忍冬;尖紫苏叶;金花猕猴桃;金毛狗;金银花(忍冬);京梨猕猴桃;苦蒿;块茎糙苏;阔叶猕猴桃;庐山石韦;落叶松叶金丝桃;毛地黄(紫花洋地黄);毛花猕猴桃;毛曼陀罗叶;美味猕猴桃;猕猴梨;猕猴桃;木天蓼;木贼;南方菟丝子;南非钩麻;柠檬;柠檬皮;蒲公英;日本黄柏;桑黄;山楂;麝香草;升麻;圣地红景天;四季青;台湾芙蓉;台湾蒲公英;铜色鸡纳树;细毡毛忍冬;仙鹤草;小果咖啡;缬草;兴安升麻;旋覆花;洋蓍草;药用蒲公英;一枝黄花;异株荨麻;茵陈蒿;罂粟;蜘蛛香;紫草金银花
Admet Bbb
-0.97
Chi V 3 C
0.27802
Chi V 3 P
1.41783
Es Sum D O
10.125
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
1
Hbd Count
2
Iac Total
31.7093
Jurs Rasa
0.405290.405840.409640.413440.413880.41432
Jurs Rncg
0.241870.24188
Jurs Rncs
11.143711.299211.403411.50711.558911.6102
Jurs Rpcg
0.56911
Jurs Rpcs
5.360775.498225.635685.77314
Jurs Rpsa
0.585670.586110.586550.590350.594150.5947
Jurs Sasa
343.147343.385345.637346.419346.634346.848
Jurs Tasa
139.361140.085140.568143.225143.467143.708
Jurs Tpsa
202.579203.14203.167203.194204.024205.551
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
52.189352.190652.292352.293152.382552.4685
Shadow Xz
32.265432.308532.710732.71132.720932.7216
Shadow Yz
17.009517.009617.062217.062818.418218.5252
Shadow Nu
3.446523.451133.480393.480453.481623.48168
Tcm Name2
BO HE; BEI SHA SHEN; BEI XUAN SHEN; BIAN XU; CHE SANG ZI YE; CHUAN XIONG; DAN SHEN; DU SHEN; DU ZHONG;GAO GUI CHUN HUANG JU; GE YE MI HOU TAO; HUA GOU TENG; HUA NAN MI HOU TAO; HUANG HE MAO REN DONG; JIANZI SU YE; JIN HUA MI HOU TAO; JIN MAO GOU; JIN YIN HUA; JING LI MI HOU TAO; KU HAO; KUAI JING CAO SU;KUO YE MI HOU TAO; LU SHAN SHI WEI; LUO YE SONG YE JIN SI TAO; MAO DI HUANG; MAO HUA MI HOU TAO; MAOMAN TUO LUO YE; MEI WEI MI HOU TAO; MI HOU LI; MI HOU TAO; MU TIAN LIAO; MU ZEI; NAN FANG TU SI ZI; NANFEI GOU MA; NING MENG; NING MENG PI; PU GONG YING; RI BEN HUANG BAI; SANG HUANG; SHAN ZHA; SHE XIANGCAO; SHENG MA; SHENG DI HONG JING TIAN; SI JI QING; TAI WAN FU RONG; TAI WAN PU GONG YING; TONG SE JINA SHU; XI ZHAN MAO REN DONG; XIAN HE CAO; XIAO GUO KA FEI; XIE CAO; XING AN SHENG MA; XUAN FU HUA;YANG SHI CAO; YAO YONG PU GONG YING; YI ZHI HUANG HUA; YI ZHU QIAN MA; YIN CHEN HAO; YING SU; ZHI ZHUXIANG; ZI CAO; GUAI JING CAO SU; YI ZHI HUANG HU; Occurs in many plants; CHUANGLonicera dasystylaTaraxacum mongolicum
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/苍耳子/structure/caffeic acid.mol2/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/桑叶/structure/caffeic acid.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/杜仲/Structure/caffeic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/蒲公英/Taraxacum mongolicum/Structure/caffeic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera dasystyla/structure/caffeic acid.mol2/TCM_database/2003_3d_all/1066.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/Caffeic acid.mol2
Reference
1, 2, 4, 527, 589, 602, 604, 660
Chi V 3 Ch
0
Dipole Mag
4.005084.010224.258474.258664.26734.26734
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
26.264
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.59688
Kappa 2 Am
3.9513
Kappa 3 Am
2.79233
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.055
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.011
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.271
Es Sum Dss C
-1.063
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
-254.986-255.231-257.055-259.17-259.201-259.898
Jurs Dpsa 3
71.360671.652371.656271.875971.886972.5931
Jurs Fnsa 1
0.871010.871280.871890.873880.874650.87491
Jurs Fnsa 2
-1.28988-1.29027-1.29119-1.29413-1.29527-1.29566
Jurs Fnsa 3
-0.19381-0.19411-0.19464-0.19482-0.19641-0.19702
Jurs Fpsa 1
0.125080.125340.126110.12810.128710.12898
Jurs Fpsa 2
0.062130.062260.062640.063630.063930.06407
Jurs Fpsa 3
0.012410.012610.012940.013010.013030.01332
Jurs Pnsa 1
299.185299.189301.737302.403302.917303.373
Jurs Pnsa 2
-443.059-443.064-446.837-447.825-448.586-449.261
Jurs Pnsa 3
-66.7879-67.1373-67.2828-67.4428-67.5708-68.0941
Jurs Ppsa 1
43.233243.474743.716243.957844.199344.6823
Jurs Ppsa 3
4.305144.373424.444154.499074.514944.57264
Jurs Wnsa 1
102.666102.736104.522104.527105.001105.224
Jurs Wnsa 2
-152.036-152.14-154.785-154.793-155.495-155.825
Jurs Wnsa 3
-22.9181-23.1588-23.2577-23.3225-23.4368-23.5358
Jurs Wpsa 1
14.94315.079115.08415.153515.177415.4788
Jurs Wpsa 3
1.493231.515971.526051.555041.564061.56908
Num Pi Bonds
0
Tcm Name En
Dandelion;XIAO JIEucommia ulmoides; Mentha haplocalyx BriqLonicera confuseMorus albaWild Mint ; Coastal Glehnia; Buerger Figwort; Common Knotgrass; Clammy Hopseedbush Leaf; (Wallich Ligusticum); Danshen; Poisonous Buttercup; Eucommia; Common Chamomile;Coriaceousleaf Actinidia; Chinese Gambirplant; Greyleaf Actinidia; Yellowhair Honeysuckle; Acute Common Perilla Leaf; Goldflower Actinidia; Scythian Lamb; JapaneseHoneysuckle; Henry Actinidia; BIin Conyza; Tuberousroot Jerusalemsage; Broadleaf Actinidia; Shearer’s Pyrrosia Frond; Larch-leaf St.John’swort*; Common Foxglove;Hairyflower Actinidia; Hairy Datura Leaf; Delicious Actinidia; Bower Actinidia; Yangtao Actinidia; Silvervine Actinidia; Common Scouring Rush; South Dodder Seed; Devil’sClow; Lemon; Lemon Pericarp; Mongolian Dandelion; Japan Corktree*; Phellinus igniarius; Chinese Hawthorn; Thyme; Bugbane; Integripetal Rhodiola; Purpleflower Holly; TaiwanHibiscus ; Taiwan Dandelion*; Cupreous Cinchona*; Shortbraet Honeysuckle; Japanese Argimonia; Arabian Coffeetree; Common Valeriana; Dahurian Bugbane; British Inula; CommonYarrow; Officinal Dandel ion ; Common Goldenrod; Dioecious NettIe; CapiIIary Wormwood; Opium Poppy ; Jatamans Valeriana; Redroot Gromwell Xanthium sibiricumYUE JI HUA
Level1 Name
1.解表药(28-28)13.补虚药(60-62); 1.解表药(28-28)2.清热药(64-64)8.活血化瘀药(33-33)
Level2 Name
1.发散风寒药(16-16)2.发散风热药(12-12)2.活血调经药(11-11)2.补阳药(22-23); 2.发散风热药(12-12)3.清热解毒药(30-30)
Admet Psa 2 D
79.747
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
1.443
Admet Ext Ppb
-4.69758-4.79602
Drug Likeness
0.472
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.460722.465842.479432.479442.483752.48376
Shadow Xyfrac
0.633230.634180.675750.67676
Shadow Xzfrac
0.809790.81296
Shadow Yzfrac
0.767670.768510.7716
Strain Energy
15.9315.9515.9616.0816.11
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
180.042
Molecular Sasa
345.03
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.718511.734211.833811.833911.8378
Shadow Ylength
6.516526.516656.536936.537037.048567.06119
Shadow Zlength
3.400033.400083.400093.40013.40014
Level1 Name En
blood-activating and stasis-resolving medicinalexterior-releasing medicinalheat-clearing medicinaltonifying and replenishing medicinal; exterior-releasing medicinal
Level2 Name En
blood-activating menstruationregulating medicinalheat-clearing and detoxicating medicinalwind-cold-dispersingwind-heat dispersingyang-tonifying medicinal; wind-heat dispersing
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O)O)OC1=CC(=C(C=C1C=CC(=O)O)O)O
Molecular Savol
308.522
Molecule Weight
180.15|180.17180.17
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.13006
Admet Solubility
-1.057
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)O)O)O
Herb Alias Names
DTXSID5020231Caffeic acid 1000 microg/mL in Acetone3,4-dihydroxycinnamic acid (caffeic acid)Spectrum_001686SpecPlus_000528Prestwick0_000902Prestwick1_000902Spectrum2_001612Spectrum4_0016943,4-dihydroxy cinnamic acid
Minimized Energy
-1.31-1.32
Molecular Weight
180.040
Molecular Volume
131.36132.05132.74133.76
Molecular Weight
180.157180.16 g/mol
Molecule Formula
C9H8O4
Num Macro Chains
0
Molecular Formula
C9H8O4
Molecular Formula
C9H8O4
Molecular Formula
C9H8O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
21.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.599
Admet Ext Hepatotoxic
-7.19188
Admet Unknown Alog P98
0
Molecular Surface Area
181.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.7577.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.434
Admet Ext Ppb Applicability#Md
11.0873
Fda Maximum Daily Dose (Fdamdd)
0.049
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.63029
Admet Ext Ppb Applicability#Mdpvalue
0.4414640.441486
Molecular Fractional Polar Surface Area
0.429
Admet Ext Hepatotoxic Applicability#Md
8.29659
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.193721
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.790305
Quantitative Estimate Of Drug Likeness（Qed）
0.472