Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 6Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14719
- Core Entity Id
- 19524
- Source Entity Count
- 1
- Preferred Name
- Thujanol-4
- Name En
- Pubchem Id
- 101629835
- Smiles Canonical
- CC(C)C12CCC(C1C2)(C)O
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- KXSDPILWMGFJMM-AEJSXWLSSA-N
- Inchi
- InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3
- Isomeric Smiles
- CC(C)C12CCC(C1C2)(C)O
- Cas Id
- 546-79-2
- Ob Score
- 27.2189
- Mol Logp
- 2.1935
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6140
- Polar Surface Area
- 20.2300
- Molecular Volume
- 152.6300
- Alogp
- 1.8390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,4R,5S)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,4S,5S)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4R,5R)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sabinene Hydrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Transsabinenehydrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,4R,5S)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,4R,5S)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,5S)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,4S,5S)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,4S,5S)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4R,5R)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4R,5R)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,4r,5s)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,4r,5s)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,4s,5s)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,4s,5s)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4r,5r)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4r,5r)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis- Sabinene hydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cis-sabinene hydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-sabinene hydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sabinene Hydrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sabinene hydrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sabinene hydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sabinene hydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thujanol-4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thujanol-4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thujanol-4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thujanol-4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-Sabinenehydrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Transsabinenehydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Transsabinenehydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-sabinene hydrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sabinene hydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-sabinenehydrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
transsabinenehydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麝香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHE XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Thyme
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-trans-Sabinene hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4S,5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4S,5S)-4-methyl-1-propan-2-yl-bicyclo[3.1.0]hexan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,5R)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1alpha,2alpha,5alpha)-2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hexan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1alpha,2alpha,5alpha)-2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Sabinene hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Sabinene hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
15537-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
15537-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
17699-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
17699-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-THUJANOL [FHFI]
Role
alias
Source
HERB_v2
Preferred
No
Name
4-THUJANOL [FHFI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-THUJANOL, STEREOISOMER
Role
alias
Source
HERB_v2
Preferred
No
Name
4-THUJANOL, STEREOISOMER
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-THUJANOL, TRANS-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-THUJANOL, TRANS-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Thujanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Thujanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Thujanol (cis-Sabinene hydrate)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Thujanol (cis-Sabinene hydrate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Thujanol, cis-(+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Thujanol, cis-(+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
546-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
546-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
84AJP53J3O
Role
alias
Source
itcmdb_public
Preferred
No
Name
84AJP53J3O
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.0)hexan-2-ol, 2-methyl-5-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.0)hexan-2-ol, 2-methyl-5-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C02462
Role
alias
Source
itcmdb_public
Preferred
No
Name
C02462
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:211673
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:211673
Role
alias
Source
itcmdb_public
Preferred
No
Name
DS203S42BJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
DS203S42BJ
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 239-584-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 239-584-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 241-703-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 241-703-4
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3239
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3239
Role
alias
Source
HERB_v2
Preferred
No
Name
KXSDPILWMGFJMM-CBMCFHRWSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
KXSDPILWMGFJMM-CBMCFHRWSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0102120006
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0102120006
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17634333
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL17634333
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL874181
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL874181
Role
alias
Source
HERB_v2
Preferred
No
Name
Sabinene hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sabinene hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Sabinene hydrate, cis
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sabinene hydrate, cis
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans- Sabinene hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-84AJP53J3O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-84AJP53J3O
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DS203S42BJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DS203S42BJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-(+/-)-4-Thujanol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-thujanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Sabinene hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Sabinene hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Sabinenehydrate 0.55
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Sabinenhydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Sabinenhydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-sabinene hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
sabinenehydrate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-thujanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-4-thujanol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Sabinene hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
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
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4R,5S)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol(1R,4S,5S)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol(1S,4R,5R)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]HexanolSabinene HydrateTranssabinenehydrateCis- Sabinene hydrateCis-sabinene hydrateTrans-Sabinenehydrate橘皮(陈皮)胡荽麝香草JU PISHE XIANG CAOCoriandrum sativum L.Tangerine PericarpThyme(+)-trans-Sabinene hydrate(1R,2R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol(1R,4R,5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-4-ol(1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol(1R,4S,5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-4-ol(1R,4S,5S)-4-methyl-1-propan-2-yl-bicyclo[3.1.0]hexan-4-ol(1S,2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol(1S,4R,5R)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-4-ol(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol(1alpha,2alpha,5alpha)-2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hexan-2-ol(Z)-Sabinene hydrate15537-55-017699-16-02-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol4-THUJANOL [FHFI]4-THUJANOL, STEREOISOMER4-THUJANOL, TRANS-4-Thujanol4-Thujanol (cis-Sabinene hydrate)4-Thujanol, cis-(+/-)-5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol546-79-284AJP53J3OBicyclo(3.1.0)hexan-2-ol, 2-methyl-5-(1-methylethyl)-C02462CHEBI:211673DS203S42BJEINECS 239-584-9EINECS 241-703-4FEMA No. 3239KXSDPILWMGFJMM-CBMCFHRWSA-NLMPR0102120006SCHEMBL17634333SCHEMBL874181Sabinene hydrate, cisTrans- Sabinene hydrateUNII-84AJP53J3OUNII-DS203S42BJcis-(+/-)-4-Thujanolcis-4-thujanolcis-Sabinenehydrate 0.55cis-Sabinenhydratesabinenehydratetrans-4-thujanoltrans-Sabinene hydrate1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
546-79-2
Herb
HBIN003128HBIN003139HBIN003281HBIN020924HBIN020925HBIN042727HBIN046365HBIN046835
Npass
NPC154480NPC19319NPC197634NPC282305NPC29710NPC308841NPC45540
Tcmid
190852132824854253483236434252352123530838534
Tcmsp
MOL002126MOL007047MOL009252MOL012156
Sym Map
SMIT04428SMIT08559SMIT10412SMIT12954SMIT18836SMIT27261
Tcm Id
13284114945299
Pub Chem
1016298351122892011744854123151511231515416218817200555234397276236763261816431628
Tcmbank
TCMBANKIN001739TCMBANKIN001777TCMBANKIN023464TCMBANKIN023809TCMBANKIN024489TCMBANKIN029275TCMBANKIN036214TCMBANKIN050762TCMBANKIN054729TCMBANKIN059196
Etcm Ingredient
(1R,4S,5S)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanolSabinene hydrateThujanol-4cis-sabinene hydratetrans-sabinenehydrate
Itcmdb Generated
ITX-INGREDIENT-02B9EAA24F74ITX-INGREDIENT-094BF5193E6DITX-INGREDIENT-1D2FFC3EF249ITX-INGREDIENT-2420EE28E0E4ITX-INGREDIENT-A8E2C17FC9F6ITX-INGREDIENT-B753DCA44493ITX-INGREDIENT-C8F000F7B9B1ITX-INGREDIENT-CA6C8E8CBBEDITX-INGREDIENT-F073D25B9D7F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.109322.14848
Jy
2.134112.17428
Bic
0.81283
Cic
0.54545
Phi
1.25767
Sic
0.84232
Log D
1.8391.906
Sc 0
11
Sc 1
12
Sc 2
21
Type
Other ingredients
Alog P
1.8391.906
Chi 0
8.27602
Chi 1
4.962764.98963
Chi 2
5.633155.83402
In Ch I
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10+/m0/s1
Mol Wt
154.253
Pmi X
30.129130.785434.86
Cas Id
546-79-2
Energy
64.8372.7974.16
Sc 3 C
10
Sc 3 P
2527
Smiles
CC(C)C12CCC(C1C2)(C)OCC(C)C12CCC(C1C2)(C)O.OCC1CCC2(C1C2)C(C)C[C@@]1(O[H])(C([H])([H])[H])C([H])([H])[C@](C([H])(C([H])([H])[H])C([H])([H])[H])(C2([H])[H])[C@@]2([H])C1([H])[H][C@@]12([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])[C@]1(O[H])C([H])([H])[H])C2([H])[H][C@]1(C([H])([H])[H])(O[H])C([H])([H])C([H])([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(C2([H])[H])[C@]12[H]
Zagreb
66
37 Flag
37
Chi 3 C
1.965592.16449
Chi 3 P
3.831734.24183
Chi V 0
7.72323
Chi V 1
4.686364.71324
Chi V 2
5.001745.16675
C Count
10
Kappa 1
7.63888
Kappa 2
1.83673
Kappa 3
0.877911.024
Mol Log P
2.193500000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1v1,v2v2
Alog P Mr
45.55345.629
Chi 3 Ch
0.20412
Dipole X
-0.30907-0.32058-0.58278
Dipole Y
-0.2984-0.2995-0.32262
Dipole Z
-0.497060.193690.29537
Iac Mean
1.12425
In Ch Ikey
KXSDPILWMGFJMM-AEJSXWLSSA-NKXSDPILWMGFJMM-CBMCFHRWSA-NKXSDPILWMGFJMM-GUBZILKMSA-NKXSDPILWMGFJMM-KXUCPTDWSA-NKXSDPILWMGFJMM-OPRDCNLKSA-NKXSDPILWMGFJMM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.21886427.2188642727.21965.08786165.0878610865.08894.91894.9183106494.91831195.35862995.3586293495.359
Suppress
0
Tcm Name
橘皮(陈皮)胡荽麝香草
Admet Bbb
0.0850.106
Chi V 3 C
1.497731.63542
Chi V 3 P
3.621173.91101
Es Sum D O
0
Es Sum T N
0
E Adj Equ
125.404
E Adj Mag
226.477
Hba Count
0
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.858640.861990.88533
Jurs Rncg
0.535940.53597
Jurs Rncs
19.179923.315523.8898
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.114660.1380.14135
Jurs Sasa
312.093315.218315.324
Jurs Tasa
270.751271.717276.306
Jurs Tpsa
35.786843.501344.5728
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
39.372240.338540.6491
Shadow Xz
36.087636.780637.111
Shadow Yz
23.700923.974424.6879
Shadow Nu
1.56351.65961.67395
Tcm Name2
JU PISHE XIANG CAO
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/trans-sabinenehydrate.mol2/TCM_database/2003_3d_all/7433.mol2/TCM_database/2003_3d_all/8411.mol2
Reference
26
Chi V 3 Ch
0.20412
Dipole Mag
0.471250.54230.82242
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
9.8099.918
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.60093
Kappa 2 Am
1.82008
Kappa 3 Am
0.868251.01296
Num Hdonors
1
Num Chains
4
Num Rings3
1
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
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
0
Es Sum Dss C
0
Es Sum S Ch3
6.5756.594
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-312.093-315.218-315.324
Jurs Dpsa 3
26.096528.972929.3414
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.72714-0.72769
Jurs Fnsa 3
-0.08362-0.09192-0.09306
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
312.093315.218315.324
Jurs Pnsa 2
-227.106-229.207-229.284
Jurs Pnsa 3
-26.0965-28.9729-29.3414
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
97.401999.362699.429
Jurs Wnsa 2
-70.8782-72.2502-72.2985
Jurs Wnsa 3
-8.14454-9.13279-9.25204
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.Tangerine PericarpThyme
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
3.4663.551
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.3851.61
Es Sum Sss Nh
0
Es Sum Ssss C
0.2050.216
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.8391.906
Admet Ext Ppb
-3.21559-4.49334
Drug Likeness
0.614
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
0
Es Count Dss C
0
Es Count S Ch3
3
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
18
Num Ring Bonds
7
Organic Count
11
Rad Of Gyration
1.435231.441681.4957
Shadow Xyfrac
0.674240.675880.70069
Shadow Xzfrac
0.694680.708070.74712
Shadow Yzfrac
0.659480.666660.68547
Strain Energy
3.86.998.17
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
310.321
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.81269.196919.41428
Shadow Ylength
6.376116.403946.48935
Shadow Zlength
5.541615.623985.63643
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(C)C12CCC(C1C2)(C)OCC(C)[C@@]12CC[C@@]([C@@H]1C2)(C)OCC(C)[C@@]12CC[C@]([C@@H]1C2)(C)OCC(C)[C@]12CC[C@@]([C@H]1C2)(C)OCC(C)[C@]12CC[C@](C1C2)(C)OCC(C)[C@]12CC[C@]([C@H]1C2)(C)O
Molecular Savol
263.392
Molecule Weight
154.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.4257
Admet Solubility
-2.152-2.207
Canonical Smiles
CC(C)C12CCC(C1C2)(C)O
Herb Alias Names
Sabinene hydrate546-79-2SCHEMBL874181LMPR0102120006C02462
Minimized Energy
61.0364.6267.17
Molecular Weight
154.140
Molecular Volume
152.63153.32155.37
Molecular Weight
138.25 g/mol154.249154.25172.26 g/mol
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18C10H18OC10H20O2
Molecular Formula
C10H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.191-2.22
Admet Ext Hepatotoxic
-2.80998-4.38216
Admet Unknown Alog P98
0
Molecular Surface Area
184.03184.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.168
Admet Ext Ppb Applicability#Md
6.955686.97483
Fda Maximum Daily Dose (Fdamdd)
0.0460.0490.644
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
9.202349.22673
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
7.473667.48314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.3110510.319215
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.9727270.973557
Quantitative Estimate Of Drug Likeness（Qed）
0.614