Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34565
- Core Entity Id
- 41614
- Source Entity Count
- 1
- Preferred Name
- Cadinol
- Name En
- Pubchem Id
- 10398656
- Smiles Canonical
- CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(C)C
- Molecular Formula
- C10H18
- Molecular Weight
- 138.2540
- Inchikey
- LHYHMMRYTDARSZ-BYNSBNAKSA-N
- Inchi
- InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
- Isomeric Smiles
- C1CCC2CCCCC2C1
- Cas Id
- Ob Score
- 17.1254
- Mol Logp
- 3.3668
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4810
- Polar Surface Area
- 20.2300
- Molecular Volume
- 214.7100
- Alogp
- 3.7780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha.-Cadinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Torreyol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Σ-Muurolol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Tau.-Muurolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.alpha.-cadinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-naphthalenol,1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-,[1s-(1.alpha,4.alpha,4a.beta,8a.beta)]-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-naphthalenol,1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-,[1s-(1.alpha,4.alpha,4a.beta,8a.beta)]-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10beta,15-hydroxy-t-muurolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10beta,15-hydroxy-t-muurolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19435-97-3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19435-97-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
19435-97-3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Cadinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-cadinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-cubebol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-cubebol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cadinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cadinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cadinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delta-Cadinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-cadinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta-cadinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naphthane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Naphthane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naphthane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
T-Cadinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
T-Cadinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
T-Cadinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
T-cadinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
T-cadinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tau-muurolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tau-muurolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Torreyol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Torreyol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Torreyol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Cadinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-cadinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cubebol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delta-Cadinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
delta-Cadinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tau-muurolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
torreyol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
torreyol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Α-Cubebol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Σ-Muurolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Σ-muurolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Σ-muurolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Τ-cadinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
α-Muurolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
α-cadinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
τ-muurolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枇杷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枸骨树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
武当木兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
高山火绒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAO SHAN HUO RONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GOU GU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
PI PA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU DANG MU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Edelweiss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese HoIIy Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Loquat Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sprenger Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-T-muurolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-T-muurolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-tau-Muurolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-torreyol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-.delta.-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Cedreanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-TORREYOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-alpha-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,4aS,8aR)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,4aS,8aR)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,4aR,8aS)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,4aR,8aS)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-.alpha.-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-.alpha.-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Cadinol #1
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Cadinol #1
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Cadinol #2
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Cadinol #2
Role
alias
Source
itcmdb_public
Preferred
No
Name
.tau.-Muurolol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R-(1alpha,4beta,4abeta,8abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R-(1alpha,4beta,4abeta,8abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,4a.beta.,8a.beta.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,4a.beta.,8a.beta.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.beta.-Cadin-4-en-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1.beta.-Cadin-4-en-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Epi-alpha-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Epi-alpha-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10beta-cadin-4-en-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10beta-cadin-4-en-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
19435-97-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
19435-97-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol #
Role
alias
Source
HERB_v2
Preferred
No
Name
481-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
481-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
493-01-6
Role
alias
Source
HERB_v2
Preferred
No
Name
493-01-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
493-02-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
493-02-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5937-11-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5937-11-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
91-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
91-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amorphan-3-en-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Amorphan-3-en-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_002790
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_002790
Role
alias
Source
itcmdb_public
Preferred
No
Name
C20184
Role
alias
Source
HERB_v2
Preferred
No
Name
C20184
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:156223
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:156223
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63704
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63704
Role
alias
Source
itcmdb_public
Preferred
No
Name
CIS-DECALIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CIS-DECALIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadin-4-en-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadin-4-en-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cedreanol, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cedrelanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cedrelanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DC0YJ4816P
Role
alias
Source
HERB_v2
Preferred
No
Name
DC0YJ4816P
Role
alias
Source
itcmdb_public
Preferred
No
Name
DECAHYDRONAPHTHALENE
Role
alias
Source
HERB_v2
Preferred
No
Name
DECAHYDRONAPHTHALENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00173061
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00173061
Role
alias
Source
HERB_v2
Preferred
No
Name
Decalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decalin
Role
alias
Source
HERB_v2
Preferred
No
Name
LHYHMMRYTDARSZ-PPWQZUPISA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LHYHMMRYTDARSZ-PPWQZUPISA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LHYHMMRYTDARSZ-URGYJCLVSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LHYHMMRYTDARSZ-URGYJCLVSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LHYHMMRYTDARSZ-VXGQWTEUSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LHYHMMRYTDARSZ-VXGQWTEUSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Muurolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Muurolol
Role
alias
Source
HERB_v2
Preferred
No
Name
Perhydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
Perhydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27132742
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27132742
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13627136
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13627136
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14376607
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14376607
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5653564
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5653564
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000192
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000192
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000661
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000661
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_001255
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001255
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001449
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001449
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000037
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000037
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000662
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000662
Role
alias
Source
HERB_v2
Preferred
No
Name
T Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
T Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
TRANS-DECALIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRANS-DECALIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Torreiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Torreiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DC0YJ4816P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DC0YJ4816P
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Decahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Decahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-alpha-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-alpha-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
l-.alpha.-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-alpha-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
sesquigoyol
Role
alias
Source
HERB_v2
Preferred
No
Name
sesquigoyol
Role
alias
Source
itcmdb_public
Preferred
No
Name
tau-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
tau-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Cadinol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Cadinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Decahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Decahydronaphthalene
Role
alias
Source
itcmdb_public
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
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha.-CadinolTorreyolΣ-Muurolol(+)-Tau.-Muurolol.alpha.-cadinol1-naphthalenol,1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-,[1s-(1.alpha,4.alpha,4a.beta,8a.beta)]-10beta,15-hydroxy-t-muurolol19435-97-3Alpha-CadinolAlpha-cubebolDelta-CadinolNaphthaneT-CadinolTau-muurololcubebolΑ-CubebolΤ-cadinolα-Muurololα-cadinolτ-muurolol枇杷叶枸骨树皮武当木兰花椒茵陈高山火绒草Artemisia capillariesGAO SHAN HUO RONG CAOGOU GU SHU PIPI PA YEWU DANG MU LANZanthoxylum bungeanumAlpine EdelweissChinese HoIIy BarkLoquat LeafPricklyash peelSprenger MagnoliaVirgate wormwood herb(+)-T-muurolol(+)-tau-Muurolol(+)-torreyol(-)-.delta.-Cadinol(-)-Cedreanol(-)-TORREYOL(-)-alpha-Cadinol(1R,4R,4aS,8aR)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol(1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol(1R,4R,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol(1R,4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol(1R,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol(1R,4S,4aR,8aS)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol(1S,4R,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol(Z)-.alpha.-Cadinol.alpha.-Cadinol #1.alpha.-Cadinol #2.tau.-Muurolol1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R-(1alpha,4beta,4abeta,8abeta))-1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]-1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,4a.beta.,8a.beta.)]-1.beta.-Cadin-4-en-10-ol10-Epi-alpha-Cadinol10beta-cadin-4-en-10-ol4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol #481-34-5493-01-6493-02-75937-11-191-17-8Amorphan-3-en-9-olBSPBio_002790C20184CHEBI:156223CHEBI:63704CIS-DECALINCadin-4-en-10-olCedreanol, (-)-CedrelanolDC0YJ4816PDECAHYDRONAPHTHALENEDTXSID00173061DecalinLHYHMMRYTDARSZ-PPWQZUPISA-NLHYHMMRYTDARSZ-URGYJCLVSA-NLHYHMMRYTDARSZ-VXGQWTEUSA-NMuurololPerhydronaphthaleneQ27132742SCHEMBL13627136SCHEMBL14376607SCHEMBL5653564SpecPlus_000192Spectrum2_000661Spectrum3_001255Spectrum4_001449Spectrum5_000037Spectrum_000662T CadinolTRANS-DECALINTorreiolUNII-DC0YJ4816Pcis-Decahydronaphthaleneepi-Cadinolepi-alpha-Cadinoll-.alpha.-Cadinoll-alpha-Cadinolsesquigoyoltau-Cadinoltrans-Cadinoltrans-Decahydronaphthalene17.温里药(11-13)4.利水渗湿药(27-27)dampness-resolving medicinalinterior-warming medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
19435-97-336564-42-8481-34-5493-01-681-34-591-17-8
Herb
HBIN000062HBIN002159HBIN002825HBIN014315HBIN015423HBIN015424HBIN015425HBIN015470HBIN019255HBIN019256HBIN023198HBIN036045HBIN036321HBIN045577HBIN045578HBIN045816HBIN046581HBIN049211HBIN049240HBIN049241HBIN049245
Npass
NPC12845NPC131769NPC133792NPC194208NPC202691NPC254770NPC289366NPC292092NPC298327NPC57877NPC79576
Tcmid
2472828530285628572858297223070532560327343342433433334343396735282353463534835538362633658336667370733828541056
Tcmsp
MOL000942MOL001187MOL001557MOL001599MOL002036MOL002835MOL003536MOL004707MOL004708MOL006288MOL007946MOL011898MOL012582
Sym Map
SMIT00633SMIT02265SMIT03433SMIT03643SMIT03952SMIT03988SMIT04352SMIT05010SMIT06573SMIT09289SMIT12740SMIT13326SMIT19052SMIT19119SMIT22302SMIT27220SMIT27666SMIT27669
Tcm Id
1948219483214892409925005449512760326226236956
Pub Chem
103986561199036012302222160799308431151394521519662642842364313026432221704491752279
Tcmbank
TCMBANKIN001960TCMBANKIN004700TCMBANKIN005995TCMBANKIN006303TCMBANKIN012222TCMBANKIN023323TCMBANKIN029234TCMBANKIN034051TCMBANKIN041865TCMBANKIN045467TCMBANKIN045802TCMBANKIN049082TCMBANKIN050000TCMBANKIN059964
Etcm Ingredient
(+)-Tau.-MuurololCadinolT-Cadinolalpha-Cadinolcubeboldelta-Cadinoltau-muurololtorreyolα-Muurololβ-cadinolδ-Cadinol
Itcmdb Generated
ITX-INGREDIENT-00142E6C3DDFITX-INGREDIENT-013CCEE81729ITX-INGREDIENT-0447D14C4BE7ITX-INGREDIENT-04AFEE2E09F9ITX-INGREDIENT-05221ECC201FITX-INGREDIENT-2DFDA82642B2ITX-INGREDIENT-35D9C8347EC5ITX-INGREDIENT-49AFAC3EF8D2ITX-INGREDIENT-4AA2808FD344ITX-INGREDIENT-4B629B17714DITX-INGREDIENT-5DBDD9368E68ITX-INGREDIENT-614265547B3AITX-INGREDIENT-66CB2381429AITX-INGREDIENT-68437B98B433ITX-INGREDIENT-717C08AF156BITX-INGREDIENT-73DA52C0137CITX-INGREDIENT-7AF72B131AC1ITX-INGREDIENT-864F1045FB80ITX-INGREDIENT-8B554CEC1BA0ITX-INGREDIENT-8B6F4CC94259ITX-INGREDIENT-A332DD69CB10ITX-INGREDIENT-AC4D8F3CD387ITX-INGREDIENT-CBAD81EEAADEITX-INGREDIENT-D9A466426F4AITX-INGREDIENT-F35C855D4D42ITX-INGREDIENT-F4C99C4A3260ITX-INGREDIENT-FBE8390C3338ITX-INGREDIENT-FCB617F26159
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32781
Jx
2.2585
Jy
2.27782
Bic
0.79805
Cic
0.67218
Phi
3.17594
Sic
0.83195
Log D
3.778
Sc 0
16
Sc 1
17
Sc 2
26
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
3.778
Chi 0
11.9223
Chi 1
7.41552
Chi 2
7.623697.6237
In Ch I
InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m0/s1InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m0/s1InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m1/s1InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m0/s1
Mol Wt
138.254222.372
Pmi X
110.849119.565119.75122.843126.755
Energy
23.4426.2726.64.229.99
Sc 3 C
9
Sc 3 P
33
Smiles
C([H])([H])([H])C1=C([H])[C@]2([H])[C@@]([H])(C([H])([H])C1([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H]C1([H])([H])C([H])([H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])=C1C([H])([H])[H]C1([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@@](C([H])([H])[H])(O[H])C1([H])[H]C1([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2([H])[C@](C([H])([H])[H])(O[H])C1([H])[H]CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Zagreb
86
37 Flag
37
Chi 3 C
2.0625
Chi 3 P
5.69385
Chi V 0
11.1624
Chi V 1
6.81259
Chi V 2
6.53925
C Count
15
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.33976
Mol Log P
3.3668000000000023.775900000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
69.429
Chi 3 Ch
0
Dipole X
-0.11296-0.65352-0.71303-0.787990.72083
Dipole Y
-0.45249-0.45656-0.47049-0.864070.33374
Dipole Z
-0.13008-0.30036-0.331620.279320.36694
Iac Mean
1.0872
In Ch Ikey
LHYHMMRYTDARSZ-BYNSBNAKSA-NLHYHMMRYTDARSZ-KBUPBQIOSA-NLHYHMMRYTDARSZ-PPWQZUPISA-NLHYHMMRYTDARSZ-TUVASFSCSA-NLHYHMMRYTDARSZ-UHFFFAOYSA-NLHYHMMRYTDARSZ-URGYJCLVSA-NLHYHMMRYTDARSZ-VXGQWTEUSA-NLHYHMMRYTDARSZ-XQLPTFJDSA-NLHYHMMRYTDARSZ-ZQDZILKHSA-NNNBZCPXTIHJBJL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.1253714417.12537144;31.6730582917.72417.7243370531.02331.023443431.023443; 30.414452; 35.144713; 33.040758; 36.498078; 36.505643; 17.724337; 64.80522233.0407578433.04135.1447129135.14536.49836.4980784237.76330537.7633053359.4251107859.42511078;49.5062465164.80564.8052216
Suppress
01
Tcm Name
枇杷叶枸骨树皮武当木兰花椒茵陈高山火绒草
Admet Bbb
0.684
Chi V 3 C
1.48512
Chi V 3 P
4.924564.92457
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.898510.898610.899370.901730.90178
Jurs Rncg
0.39161
Jurs Rncs
14.937915.357515.441415.609215.6932
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.098210.098260.100620.101380.10148
Jurs Sasa
388.357388.918394.875396.11399.09
Jurs Tasa
349.488350.213354.802356.251359.874
Jurs Tpsa
38.14439.215539.429839.858440.0727
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
54.985760.343460.365161.023363.0203
Shadow Xz
37.030437.839539.188939.314742.8082
Shadow Yz
35.32935.349735.376835.877137.1037
Shadow Nu
1.646731.7481.822451.824061.84998
Tcm Name2
Artemisia capillariesGAO SHAN HUO RONG CAOGOU GU SHU PIPI PA YEWU DANG MU LANZanthoxylum bungeanum
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Cadinol.mol2/TCM_database/2003_3d_all/1062.mol2/TCM_database/2007_3d_all/02856.mol2/TCM_database/2007_3d_all/02857.mol2/TCM_database/2007_3d_all/02858.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/alpha-cadinol.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/tau-muurolol.mol2
Reference
4371, 5037, 508866, 4371, 4721, 5038, 50886, 660, 4371
Chi V 3 Ch
0
Dipole Mag
0.849720.865570.915090.922450.92277
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
10.526
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
4.17726
Kappa 3 Am
2.2292
Num Hdonors
01
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.464
Es Sum Dss C
1.532
Es Sum S Ch3
8.964
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-388.357-388.918-394.875-396.11-399.09
Jurs Dpsa 3
31.104331.593731.847932.010332.0586
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.99517
Jurs Fnsa 3
-0.0801-0.08021-0.08041-0.08119-0.08124
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
388.357388.918394.875396.11399.09
Jurs Pnsa 2
-386.48-387.039-392.966-394.195-397.161
Jurs Pnsa 3
-31.1043-31.5937-31.8479-32.0103-32.0586
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
150.821151.257155.926156.903159.272
Jurs Wnsa 2
-150.092-150.526-155.172-156.144-158.503
Jurs Wnsa 3
-12.0796-12.2874-12.6153-12.6591-12.775
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Alpine EdelweissChinese HoIIy BarkLoquat LeafPricklyash peelSprenger MagnoliaVirgate wormwood herb
Level1 Name
17.温里药(11-13)4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
20.815
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
4.546
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.639
Es Sum Sss Nh
0
Es Sum Ssss C
-0.424
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.778
Admet Ext Ppb
1.84271
Drug Likeness
0.4810.669
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
4
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
01
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.770231.799291.800531.841321.8549
Shadow Xyfrac
0.62660.634540.634610.637490.63791
Shadow Xzfrac
0.633330.651090.717140.71870.72071
Shadow Yzfrac
0.665970.668360.672280.6808
Strain Energy
1.512.556.66.947.15
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
422.47
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.219510.25759.903729.975079.97947
Shadow Ylength
8.74969.482319.489289.529629.68121
Shadow Zlength
5.468595.475825.544625.846356.01416
Level1 Name En
dampness-resolving medicinalinterior-warming medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
C1CCC2CCCCC2C1CC1=CC2C(CCC(C2CC1)(C)O)C(C)CCC1=CC2[C@@H](CC[C@@](C2CC1)(C)O)C(C)CCC1=CC2[C@@H](CC[C@](C2CC1)(C)O)C(C)CCC1=CC2[C@H](CC[C@](C2CC1)(C)O)C(C)CCC1=C[C@@H]2[C@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)CCC1=C[C@@H]2[C@H](CC[C@]([C@@H]2CC1)(C)O)C(C)CCC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)CCC1=C[C@H]2[C@@H](CC[C@@]([C@H]2CC1)(C)O)C(C)CCC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C
Molecular Savol
358.283
Molecule Weight
138.28204.39208.38220.44222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.80755
Admet Solubility
-4.139
Canonical Smiles
C1CCC2CCCCC2C1CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Herb Alias Names
(+)-tau-Muurolol(+)-T-muurololCHEBI:63704(1R,4R,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol(1R,4R,4aS,8aR)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-olC20184Q27132742(1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Minimized Energy
16.2919.332.71207.44
Molecular Weight
222.200
Molecular Volume
214.71215.06216.43218.83220.2
Molecular Weight
222.366222.37 g/mol222.37g/mol222.41
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C10H18C15H26O
Num Rotatable Bonds
01
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13326.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.703
Admet Ext Hepatotoxic
-4.32527
Admet Unknown Alog P98
0
Molecular Surface Area
262.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
8.37448
Fda Maximum Daily Dose (Fdamdd)
0.0140.0170.0180.0210.0240.0340.081
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.37064
Admet Ext Ppb Applicability#Mdpvalue
0.999866
Molecular Fractional Polar Surface Area
0.077
Admet Ext Hepatotoxic Applicability#Md
9.53781
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.2652590.26526
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.217576
Quantitative Estimate Of Drug Likeness（Qed）
0.6690.720