Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 2Reference: 3Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5173
- Core Entity Id
- 8937
- Source Entity Count
- 1
- Preferred Name
- Cinamic acid
- Name En
- Pubchem Id
- 444539
- Smiles Canonical
- O=C(O)/C=C/c1ccccc1
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.1610
- Inchikey
- WBYWAXJHAXSJNI-VOTSOKGWSA-N
- Inchi
- InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/C(=O)O
- Cas Id
- 621-82-9
- Ob Score
- 19.6820
- Mol Logp
- 1.7844
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6490
- Polar Surface Area
- 37.2900
- Molecular Volume
- 114.2100
- Alogp
- 1.9270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-Zimtsaeure
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-phenylpropenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-phenylpropenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cinnamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cis-Zimtsaeure
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-zimtsaeure
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-zimtsaeure
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-Cinnamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-cinnamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-cinnamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cinamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-Zimtsaeure
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-cinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
八角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
桂枝;古柯;大车前;意杨;苏合香;清亮百合;塞尔维亚蓍草;枸杞子;清亮百合;木贼麻黄;玄参;林生玄参;干地黄;秘鲁香胶;台湾哥纳香;木贼麻黄;西藏胡黄连;备玄参;肉桂;茴香;桂皮;铃声玄参;南非钩麻;安息香;枸杞根皮(地骨皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
通草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Illicium verum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tetrapanax papyriferus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-phenyl-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-phenylprop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-phenyl-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-phenylprop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-phenylprop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-3-phenylprop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-Phenyl-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Cinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Cinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Cinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-Phenyl-2-propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-Phenyl-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-Phenyl-2-propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-phenylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-phenylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylprop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylprop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-phenylprop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Cinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Cinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-Cinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
102-94-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
102-94-3
Role
alias
Source
HERB_v2
Preferred
No
Name
102-94-3
Role
alias
Source
TCMBank
Preferred
No
Name
133760_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
140-10-3
Role
alias
Source
HERB_v2
Preferred
No
Name
140-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
140-10-3
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, ion(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylpropenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenyl-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenyl-2-propenoic acid, ion(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-02002 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4151-45-5
Role
alias
Source
TCMBank
Preferred
No
Name
621-82-9
Role
alias
Source
TCMBank
Preferred
No
Name
621-82-9
Role
alias
Source
HERB_v2
Preferred
No
Name
621-82-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
96340_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NZCWE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OAGPW
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00891
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-23709
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017619
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022140092
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum cinnamylicum
Role
alias
Source
TCMBank
Preferred
No
Name
Allocinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Allocinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Allocinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0507757
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1905952
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylideneacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C00423
Role
alias
Source
TCMBank
Preferred
No
Name
C10438
Role
alias
Source
TCMBank
Preferred
No
Name
C80857_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3190
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15669
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:23248
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27386
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35697
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35699
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35700
Role
alias
Source
TCMBank
Preferred
No
Name
CINNAMIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
CINNAMIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
CJ-15262
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, ion(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-398-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-708-3
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2288
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
Isocinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isocinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
J3.580.907D
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina skoricove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00165979-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC174025
Role
alias
Source
TCMBank
Preferred
No
Name
NSC44010
Role
alias
Source
TCMBank
Preferred
No
Name
NSC623441
Role
alias
Source
TCMBank
Preferred
No
Name
NSC9189
Role
alias
Source
TCMBank
Preferred
No
Name
PHENYLETHYLENECARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
STK286093
Role
alias
Source
TCMBank
Preferred
No
Name
STL299661
Role
alias
Source
TCMBank
Preferred
No
Name
TRANS-CINNAMIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRANS-CINNAMIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
W228818_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W228826_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WBYWAXJHAXSJNI-VOTSOKGWSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV1U1R
Role
alias
Source
TCMBank
Preferred
No
Name
Zimtsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Zimtsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Zimtsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zimtsaeure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
beta-phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
cinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-.beta.-Carboxystyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-.beta.-Carboxystyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Cinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Cinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Cinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Cinnamic acidanion
Role
alias
Source
TCMBank
Preferred
No
Name
cis-beta-carboxystyrene
Role
alias
Source
TCMBank
Preferred
No
Name
cis-cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
tert-.beta.-Phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Phenyl-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Phenylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3-Phenylacrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Phenylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-Phenylpropensaeure
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Zimtsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
trans-beta-Carboxystyrene
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
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
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
E- Cinnamicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-Cinnamic Acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
e-cinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Cis-Zimtsaeure3-phenylpropenoic acidCinnamic AcidTrans-Cinnamic Acid八角茴香桂枝;古柯;大车前;意杨;苏合香;清亮百合;塞尔维亚蓍草;枸杞子;清亮百合;木贼麻黄;玄参;林生玄参;干地黄;秘鲁香胶;台湾哥纳香;木贼麻黄;西藏胡黄连;备玄参;肉桂;茴香;桂皮;铃声玄参;南非钩麻;安息香;枸杞根皮(地骨皮)通草Illicium verumTetrapanax papyriferus(2E)-3-phenyl-2-propenoic acid(2E)-3-phenylacrylic acid(2E)-3-phenylprop-2-enoate(2E)-3-phenylprop-2-enoic acid(2Z)-3-phenyl-2-propenoic acid(2Z)-3-phenylacrylate(2Z)-3-phenylacrylic acid(2Z)-3-phenylprop-2-enoate(2Z)-3-phenylprop-2-enoic acid(E)-3-Phenyl-2-propenoic acid(E)-3-phenylacrylic acid(E)-3-phenylprop-2-enoate(E)-3-phenylprop-2-enoic acid(E)-Cinnamic acid(Z)-3-Phenyl-2-propenoic acid(Z)-3-phenylacrylic acid(Z)-3-phenylprop-2-enoate(Z)-3-phenylprop-2-enoic acid(Z)-Cinnamic acid102-94-3133760_ALDRICH140-10-32-Propenoic acid, 3-phenyl-2-Propenoic acid, 3-phenyl-, (E)-2-Propenoic acid, 3-phenyl-, (Z)-2-Propenoic acid, 3-phenyl-, ion(1-)3-Phenyl-2-propenoic acid3-Phenylacrylic acid3-phenyl-2-propenoate3-phenyl-2-propenoic acid, ion(1-)3-phenylacrylate3-phenylprop-2-enoate3-phenylprop-2-enoic acid4-09-00-02002 (Beilstein Handbook Reference)4151-45-5621-82-996340_FLUKAAC1NZCWEAC1OAGPWAI3-00891AI3-23709AIDS-017619AKOS022140092Acidum cinnamylicumAllocinnamic acidBRN 0507757BRN 1905952Benzenepropenoic acidBenzylideneacetic acidC00423C10438C80857_ALDRICHCCRIS 3190CHEBI:15669CHEBI:23248CHEBI:27386CHEBI:35697CHEBI:35699CHEBI:35700CJ-15262Cinnamic acid (natural)Cinnamic acid, (E)-Cinnamic acid, (Z)-Cinnamic acid, ion(1-)Cinnamylic acidEINECS 205-398-1EINECS 210-708-3FEMA No. 2288InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11Isocinnamic acidJ3.580.907DKyselina skoricove [Czech]NCGC00165979-01NSC174025NSC44010NSC623441NSC9189PHENYLETHYLENECARBOXYLIC ACIDPhenylacrylic acidSTK286093STL299661W228818_ALDRICHW228826_ALDRICHWBYWAXJHAXSJNI-VOTSOKGWSA-MWLN: QV1U1RZimtsaeureZimtsaeure [German]beta-phenylacrylic acidcinnamatecis-.beta.-Carboxystyrenecis-Cinnamic acidcis-Cinnamic acidanioncis-beta-carboxystyrenecis-cinnamatetert-.beta.-Phenylacrylic acidtrans-3-Phenyl-2-propenoic acidtrans-3-Phenylacrylic acidtrans-3-Phenylpropensaeuretrans-Cinnamatetrans-Zimtsaeuretrans-beta-Carboxystyrene17.温里药(11-13)4.利水渗湿药(27-27)dampness-resolving medicinalinterior-warming medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinalE- Cinnamicacide-cinnamic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
140-10-3621-82-9
Hit
C1243
Herb
HBIN009470HBIN020617HBIN020657HBIN020969HBIN024818HBIN046738
Npass
NPC171280NPC206800NPC239564NPC28318
Tcmid
2309523114369537415391653965840044
Tcmsp
MOL001301MOL002295
Sym Map
SMIT00147SMIT01669SMIT02596SMIT03745SMIT23700
Tcm Id
1265412655126561265712658126591451315347179652210222108221092211022111221122211322114221152211622117221182211922120221212212222123221242212522126221274265684
Pub Chem
44453953729545957728
Tcmbank
TCMBANKIN017247TCMBANKIN032167TCMBANKIN034135TCMBANKIN052387TCMBANKIN057320TCMBANKIN058306TCMBANKIN019417
Etcm Ingredient
(E)-Cinnamic Acid
Itcmdb Generated
ITX-INGREDIENT-61110F7915D0ITX-INGREDIENT-EB299697722CITX-INGREDIENT-047EAD307825ITX-INGREDIENT-0FCF93B52F5BITX-INGREDIENT-8D4E9489B67F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.67402
Jy
2.73734
Bic
0.66588
Cic
0.79589
Phi
2.57682
Sic
0.76993
Log D
0.46
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
1.927
Chi 0
8.10444
Chi 1
5.28769
Chi 2
4.47523
In Ch I
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-
Mol Wt
148.161
Pmi X
19.112719.112819.2177
Energy
13.9613.9814.11
Sc 3 C
2
Sc 3 P
13
Smiles
C(O[H])(=O)\C([H])=C([H])\c1c([H])c([H])c([H])c([H])c1[H]C1=CC=C(C=C1)C=CC(=O)Oc1([H])c([H])c([H])c(\C([H])=C([H])\C(O[H])=O)c([H])c1[H]c1([H])c([H])c(\C([H])=C([H])\C(=O)O[H])c([H])c([H])c1[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.61237
Chi 3 P
2.87701
Chi V 0
5.89691
Chi V 1
3.24909
Chi V 2
2.08225
C Count
9
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.78698
Mol Log P
1.7844
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.135
Chi 3 Ch
0
Dipole X
-2.12242-2.967722.97785
Dipole Y
-0.73168-2.213330.70602
Dipole Z
-0.000410.000090.00021
Iac Mean
1.37796
In Ch Ikey
WBYWAXJHAXSJNI-SREVYHEPSA-NWBYWAXJHAXSJNI-VOTSOKGWSA-N
Is Chiral
0
Ob Score
19.68219.68248819.6824882138.18738.18739238.18739206
Suppress
01
Tcm Name
八角茴香桂枝;古柯;大车前;意杨;苏合香;清亮百合;塞尔维亚蓍草;枸杞子;清亮百合;木贼麻黄;玄参;林生玄参;干地黄;秘鲁香胶;台湾哥纳香;木贼麻黄;西藏胡黄连;备玄参;肉桂;茴香;桂皮;铃声玄参;南非钩麻;安息香;枸杞根皮(地骨皮)通草
Admet Bbb
-0.161
Chi V 3 C
0.14892
Chi V 3 P
1.21793
Es Sum D O
10.085
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
26.1813
Jurs Rasa
0.651870.655410.65663
Jurs Rncg
0.34208
Jurs Rncs
18.253418.326718.4
Jurs Rpcg
0.96271
Jurs Rpcs
9.300829.53334
Jurs Rpsa
0.343360.344580.34812
Jurs Sasa
311.601312.863315.223
Jurs Tasa
203.124205.056206.988
Jurs Tpsa
107.807108.236108.477
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.390645.391245.6003
Shadow Xz
29.348329.386729.3878
Shadow Yz
15.979916.007816.0082
Shadow Nu
3.131463.13553.13553
Tcm Name2
GUI ZHI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/八角茴香/structure/trans-Cinnamic acid.mol2/TCM_database/2003_3d_all/1428.mol2/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/通草/structure/trans-cinnamic acid.mol2
Reference
2, 4, 658, 660, 2545, 3967, 4686, 5288, 5458, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
3.050543.066423.0665
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
8.287
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.69427
Kappa 2 Am
3.68391
Kappa 3 Am
2.77713
Num Hdonors
1
Num Chains
2
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
9.305
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.898
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.678
Es Sum Dss C
-0.923
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
-253.93-254.117-255.808
Jurs Dpsa 3
42.831742.953743.0327
Jurs Fnsa 1
0.905750.905810.90776
Jurs Fnsa 2
-0.86936-0.86941-0.87128
Jurs Fnsa 3
-0.12716-0.12748-0.12821
Jurs Fpsa 1
0.092230.094180.09424
Jurs Fpsa 2
0.027080.027650.02767
Jurs Fpsa 3
0.009360.009420.00964
Jurs Pnsa 1
282.859283.396285.516
Jurs Pnsa 2
-271.49-272.005-274.04
Jurs Pnsa 3
-39.8837-39.948-40.082
Jurs Ppsa 1
28.741629.466229.7077
Jurs Ppsa 3
2.9482.950653.00571
Jurs Wnsa 1
88.13988.664290.0013
Jurs Wnsa 2
-84.5963-85.1004-86.3837
Jurs Wnsa 3
-12.4478-12.4781-12.6348
Jurs Wpsa 1
8.95599.218879.36457
Jurs Wpsa 3
0.922320.930110.93658
Num Pi Bonds
0
Tcm Name En
Cassiabarktree TwigIllicium verumTetrapanax papyriferus
Level1 Name
17.温里药(11-13)4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
38.116
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
1
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
2
Num H Donors
1
Admet Alog P98
1.927
Admet Ext Ppb
0.785369
Drug Likeness
0.649
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.331412.336492.33652
Shadow Xyfrac
0.700110.70549
Shadow Xzfrac
0.81069
Shadow Yzfrac
0.77419
Strain Energy
15.0515.0715.2
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
148.052
Molecular Sasa
325.76
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.647210.661110.6612
Shadow Ylength
6.070686.081246.08125
Shadow Zlength
3.400063.400083.40016
Level1 Name En
dampness-resolving medicinalinterior-warming medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)/C=C/C(=O)OC1=CC=C(C=C1)/C=C\C(=O)O
Molecular Savol
290.257
Molecule Weight
148.16148.17
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.07099
Admet Solubility
-1.867
Canonical Smiles
C1=CC=C(C=C1)C=CC(=O)O
Herb Alias Names
CINNAMIC ACIDTRANS-CINNAMIC ACID140-10-3621-82-93-Phenylacrylic acid(E)-Cinnamic acidtrans-3-Phenylacrylic acidPhenylacrylic acidZimtsaeure(E)-3-phenylprop-2-enoic acid
Minimized Energy
-1.09
Molecular Weight
148.050
Molecular Volume
114.21114.56115.93
Molecular Weight
148.159148.16
Molecule Formula
C9H8O2
Num Macro Chains
0
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
147.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.43
Admet Ext Hepatotoxic
-8.13697
Admet Unknown Alog P98
0
Molecular Surface Area
158.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.242
Admet Ext Ppb Applicability#Md
10.6694
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.61099
Admet Ext Ppb Applicability#Mdpvalue
0.65655
Molecular Fractional Polar Surface Area
0.235
Admet Ext Hepatotoxic Applicability#Md
8.38216
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.198531
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.756099
Quantitative Estimate Of Drug Likeness（Qed）
0.649