Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 5Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19513
- Core Entity Id
- 24872
- Source Entity Count
- 1
- Preferred Name
- Furfuranol
- Name En
- Pubchem Id
- 7361
- Smiles Canonical
- C1=COC(=C1)CO
- Molecular Formula
- C5H6O2
- Molecular Weight
- 98.1010
- Inchikey
- XPFVYQJUAUNWIW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
- Isomeric Smiles
- C1=COC(=C1)CO
- Cas Id
- 88161-36-8
- Ob Score
- 48.2700
- Mol Logp
- 0.7719
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5620
- Polar Surface Area
- 33.3700
- Molecular Volume
- 76.1400
- Alogp
- 0.4070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Furfuranol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furfuranol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Furfuranol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Furfuranol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2-FURYL)-METHANOL (FURFURYLALCOHOL)
Role
alias
Source
TCMBank
Preferred
No
Name
(Fur-2-yl)methanol
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Furfuryl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Furylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
146235-13-4
Role
alias
Source
TCMBank
Preferred
No
Name
185930_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furancarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furancarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furancarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furane-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furane-methanol (furfurol)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furanmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanmethanol (furfuryl alcohol)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanmethanol, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furfuryl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furfurylalkohol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furfurylalkohol [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furylmethanol (ACD/Name 4.0)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxymethylfuran
Role
alias
Source
TCMBank
Preferred
No
Name
2-furylmethan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxymethylfurane
Role
alias
Source
TCMBank
Preferred
No
Name
25212-86-6
Role
alias
Source
TCMBank
Preferred
No
Name
40795-25-3
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-03-00338 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxymethylfuran
Role
alias
Source
TCMBank
Preferred
No
Name
767-EP2305688A1
Role
alias
Source
TCMBank
Preferred
No
Name
767-EP2377610A2
Role
alias
Source
TCMBank
Preferred
No
Name
767-EP2377611A2
Role
alias
Source
TCMBank
Preferred
No
Name
767-EP2377849A2
Role
alias
Source
TCMBank
Preferred
No
Name
88161-36-8
Role
alias
Source
TCMBank
Preferred
No
Name
93793-62-5
Role
alias
Source
TCMBank
Preferred
No
Name
98-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
98-00-0
Role
alias
Source
TCMBank
Preferred
No
Name
98-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
A845784
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1OL4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7C2H
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20aiwg
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01171
Role
alias
Source
TCMBank
Preferred
No
Name
AK-72801
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119178
Role
alias
Source
TCMBank
Preferred
No
Name
AM81811
Role
alias
Source
TCMBank
Preferred
No
Name
AN-17685
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-75422
Role
alias
Source
TCMBank
Preferred
No
Name
BR-72801
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0106291
Role
alias
Source
TCMBank
Preferred
No
Name
C20441
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-98-00-0
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2922
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:207496
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:53371
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL308187
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-26639
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D4276
Role
alias
Source
TCMBank
Preferred
No
Name
D582054MUH
Role
alias
Source
TCMBank
Preferred
No
Name
DB-016149
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5347
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25347
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77760
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2025347
Role
alias
Source
TCMBank
Preferred
No
Name
EC 202-626-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-626-1
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:136037
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-2310
Role
alias
Source
TCMBank
Preferred
No
Name
F0076
Role
alias
Source
TCMBank
Preferred
No
Name
F19906_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2491
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2491
Role
alias
Source
TCMBank
Preferred
No
Name
FURFURYL ALCOHOL
Role
alias
Source
TCMBank
Preferred
No
Name
FURFURYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
FURFURYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan-2-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
Furanmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
Furfural alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furfural alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Furfural alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Furfuralcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Furfuranol
Role
alias
Source
TCMBank
Preferred
No
Name
Furfuryl alcohol [UN2874] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
Furfuryl alcohol, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
Furfuryl alcohol, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Furfuryl alcohol, >=97%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Furfuryl alcohol, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Furfuryl alcohol, natural, >=95%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Furfurylcarb
Role
alias
Source
TCMBank
Preferred
No
Name
Furyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Furylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
Furylcarbinol (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 711
Role
alias
Source
TCMBank
Preferred
No
Name
I14-22235
Role
alias
Source
TCMBank
Preferred
No
Name
I14-7268
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H
Role
alias
Source
TCMBank
Preferred
No
Name
J-521401
Role
alias
Source
TCMBank
Preferred
No
Name
KB-52195
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000X7F
Role
alias
Source
TCMBank
Preferred
No
Name
KSC234E7N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2036
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4977977402
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003252
Role
alias
Source
TCMBank
Preferred
No
Name
Methanol, (2-furyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-872-013
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00249166-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256987-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259651-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C56224
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8843
Role
alias
Source
TCMBank
Preferred
No
Name
PFFA
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem19996
Role
alias
Source
TCMBank
Preferred
No
Name
Qo furfuryl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
RL06102
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004373
Role
alias
Source
TCMBank
Preferred
No
Name
ST50214441
Role
alias
Source
TCMBank
Preferred
No
Name
STR01021
Role
alias
Source
TCMBank
Preferred
No
Name
TC-164167
Role
alias
Source
TCMBank
Preferred
No
Name
TR-030270
Role
alias
Source
TCMBank
Preferred
No
Name
TRANSGENIC LECM (FURFURYL ALCOHOL) (SEE ALSO FURFURYL ALCOHOL)
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202102
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303093
Role
alias
Source
TCMBank
Preferred
No
Name
UN2874
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-D582054MUH
Role
alias
Source
TCMBank
Preferred
No
Name
W249106_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T5OJ B1Q
Role
alias
Source
TCMBank
Preferred
No
Name
XPFVYQJUAUNWIW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Z940713500
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01648266
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1648266
Role
alias
Source
TCMBank
Preferred
No
Name
formaldehyde copolymer
Role
alias
Source
TCMBank
Preferred
No
Name
furan-2-ylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
furan-2-ylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
furan-2-ylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
furfuryl alcohol (furfurol)
Role
alias
Source
TCMBank
Preferred
No
Name
furylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
omega-hydroxypoly(furan-2,5-diylmethylene)
Role
alias
Source
TCMBank
Preferred
No
Name
omega-hydroxypoly(furan-2,5-diylmethylene) macromolecule
Role
alias
Source
TCMBank
Preferred
No
Name
polyfurfuryl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
2-furanmethanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Furfuryl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
furfuryl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Capsella bursapastoris
Role
TCM_name_en
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
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
Name
茶叶; 水松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE; SHUI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea; Fragile Codium Frond
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-FURYL)-METHANOL (FURFURYLALCOHOL)(Fur-2-yl)methanol.alpha.-Furfuryl alcohol.alpha.-Furylcarbinol146235-13-4185930_ALDRICH2-Furancarbinol2-Furane-methanol2-Furane-methanol (furfurol)2-Furanmethanol2-Furanmethanol (furfuryl alcohol)2-Furanmethanol, homopolymer2-Furanylmethanol2-Furfuryl alcohol2-Furfurylalkohol2-Furfurylalkohol [Czech]2-Furylcarbinol2-Furylmethanol2-Furylmethanol (ACD/Name 4.0)2-Hydroxymethylfuran2-furylmethan-1-ol2-hydroxymethylfurane25212-86-640795-25-35-17-03-00338 (Beilstein Handbook Reference)5-Hydroxymethylfuran767-EP2305688A1767-EP2377610A2767-EP2377611A2767-EP2377849A288161-36-893793-62-598-00-0A845784AC1L1OL4AC1Q7C2HACMC-20aiwgAI3-01171AK-72801AKOS000119178AM81811AN-17685ANW-75422BR-72801BRN 0106291C20441CAS-98-00-0CCRIS 2922CHEBI:207496CHEBI:53371CHEMBL308187CJ-26639CTK1D4276D582054MUHDB-016149DSSTox_CID_5347DSSTox_GSID_25347DSSTox_RID_77760DTXSID2025347EC 202-626-1EINECS 202-626-1Epitope ID:136037F0001-2310F0076F19906_ALDRICHFEMA 2491FEMA No. 2491FURFURYL ALCOHOLFuran-2-methanolFuranmethanolFurfural alcoholFurfuralcoholFurfuryl alcohol [UN2874] [Poison]Furfuryl alcohol, 8CIFurfuryl alcohol, 98%Furfuryl alcohol, >=97%, FGFurfuryl alcohol, analytical standardFurfuryl alcohol, natural, >=95%, FGFurfurylcarbFuryl alcoholFurylcarbinolFurylcarbinol (VAN)HSDB 711I14-22235I14-7268InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4HJ-521401KB-52195KS-00000X7FKSC234E7NLS-2036MCULE-4977977402MFCD00003252Methanol, (2-furyl)-MolPort-000-872-013NCGC00249166-01NCGC00256987-01NCGC00259651-01NCI-C56224NSC8843PFFAPubChem19996Qo furfuryl alcoholRL06102SBB004373ST50214441STR01021TC-164167TR-030270TRANSGENIC LECM (FURFURYL ALCOHOL) (SEE ALSO FURFURYL ALCOHOL)Tox21_202102Tox21_303093UN2874UNII-D582054MUHW249106_ALDRICHWLN: T5OJ B1QXPFVYQJUAUNWIW-UHFFFAOYSA-NZ940713500ZINC01648266ZINC1648266formaldehyde copolymerfuran-2-ylmethanolfurfuryl alcohol (furfurol)furylmethanolomega-hydroxypoly(furan-2,5-diylmethylene)omega-hydroxypoly(furan-2,5-diylmethylene) macromoleculepolyfurfuryl alcohol鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal荠菜Capsella bursapastoris4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal茶叶; 水松CHA YE; SHUI SONGCommon Tea; Fragile Codium Frond
Cross References
Trusted external identifiers retained for this final record.
Cas
88161-36-8
Herb
HBIN005634HBIN005642HBIN026872HBIN026876
Npass
NPC209111
Tcmid
2363132284388868024
Tcmsp
MOL006735
Sym Map
SMIT08303SMIT18403SMIT24001
Tcm Id
86488651
Pub Chem
7361
Tcmbank
TCMBANKIN058441TCMBANKIN018271TCMBANKIN013840TCMBANKIN052230
Etcm Ingredient
2-furanmethanol
Itcmdb Generated
ITX-INGREDIENT-44839F1820E6ITX-INGREDIENT-EB702CA4974EITX-INGREDIENT-265962BE094BITX-INGREDIENT-ED07F2C13A98ITX-INGREDIENT-4E012012D6CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23592
Jx
2.62418
Jy
2.80774
Bic
0.68841
Cic
0.57142
Phi
1.1297
Sic
0.79645
Log D
0.407
Sc 0
7
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
0.407
Chi 0
5.11288
Chi 1
3.43185
Chi 2
2.55873
In Ch I
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Mol Wt
98.10099999999998
Pmi X
8.88299
Cas Id
88161-36-8
Energy
22.6
Sc 3 C
1
Sc 3 P
9
Smiles
C1=COC(=C1)CO
Zagreb
30
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.05209
Chi V 0
3.79461
Chi V 1
2.06494
Chi V 2
1.23747
C Count
5
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.18518
Mol Log P
0.7719
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
25.114
Chi 3 Ch
0
Dipole X
0.4741
Dipole Y
0.80487
Dipole Z
-0.00015
Iac Mean
1.46048
In Ch Ikey
XPFVYQJUAUNWIW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.2748.270348.27030023
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
-0.556
Chi V 3 C
0.08333
Chi V 3 P
0.73593
Es Sum D O
0
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
1
Iac Total
18.9863
Jurs Rasa
0.69365
Jurs Rncg
0.50129
Jurs Rncs
23.6334
Jurs Rpcg
0.40982
Jurs Rpcs
17.3223
Jurs Rpsa
0.30634
Jurs Sasa
233.638
Jurs Tasa
162.064
Jurs Tpsa
71.5736
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
29.1598
Shadow Xz
20.6622
Shadow Yz
13.4341
Shadow Nu
2.27297
Tcm Name2
CHA YE; SHUI SONG
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2-furanmethanol.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.93412
Es Sum Aa N
0
Es Sum Aa O
4.732
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.332
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.40025
Kappa 2 Am
1.79715
Kappa 3 Am
0.81015
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.997
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.611
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-49.1117
Jurs Dpsa 3
34.9185
Jurs Fnsa 1
0.6051
Jurs Fnsa 2
-0.47017
Jurs Fnsa 3
-0.12225
Jurs Fpsa 1
0.39489
Jurs Fpsa 2
0.08676
Jurs Fpsa 3
0.0272
Jurs Pnsa 1
141.375
Jurs Pnsa 2
-109.847
Jurs Pnsa 3
-28.5617
Jurs Ppsa 1
92.263
Jurs Ppsa 3
6.35686
Jurs Wnsa 1
33.0305
Jurs Wnsa 2
-25.6644
Jurs Wnsa 3
-6.67309
Jurs Wpsa 1
21.5561
Jurs Wpsa 3
1.4852
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
33.369
Es Count Aa N
0
Es Count Aa O
1
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
-0.007
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
0.407
Admet Ext Ppb
-3.12145
Drug Likeness
0.562
Es Count Aa Ch
3
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
0
Es Count Dss C
0
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
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
7
Rad Of Gyration
1.33358
Shadow Xyfrac
0.7113
Shadow Xzfrac
0.78632
Shadow Yzfrac
0.74485
Strain Energy
6.26
Es Count Ss Ch2
1
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
98.0368
Molecular Sasa
260.424
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.72832
Shadow Ylength
5.30451
Shadow Zlength
3.40008
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=COC(=C1)CO
Molecular Savol
229.8
Molecule Weight
98.11
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.11862
Admet Solubility
-0.293
Canonical Smiles
C1=COC(=C1)CO
Herb Alias Names
FURFURYL ALCOHOL98-00-02-Furanmethanol2-Furylmethanolfuran-2-ylmethanol2-FurancarbinolFurfural alcohol2-Furylcarbinol2-Furanylmethanol
Minimized Energy
16.34
Molecular Weight
98.040
Molecular Volume
76.14
Molecular Weight
98.1 g/mol
Num Macro Chains
0
Molecular Formula
C5H6O2
Molecular Formula
C5H6O2
Molecular Formula
C5H6O2
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
68.8916
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.583
Admet Ext Hepatotoxic
-0.556124
Admet Unknown Alog P98
0
Molecular Surface Area
109.51
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
33.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
8.2169
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0295
Admet Ext Ppb Applicability#Mdpvalue
0.999948
Molecular Fractional Polar Surface Area
0.304
Admet Ext Hepatotoxic Applicability#Md
10.1371
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.020953
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.066333
Quantitative Estimate Of Drug Likeness（Qed）
0.562