Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 20Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39399
- Core Entity Id
- 73235
- Source Entity Count
- 1
- Preferred Name
- L-carvone
- Name En
- Pubchem Id
- 16724
- Smiles Canonical
- C=C(C)[C@H]1CC=C(C)C(=O)C1
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- ULDHMXUKGWMISQ-SECBINFHSA-N
- Inchi
- InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3
- Isomeric Smiles
- CC1=CCC(CC1=O)C(=C)C
- Cas Id
- Ob Score
- 47.4260
- Mol Logp
- 2.4879
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5250
- Polar Surface Area
- 17.0700
- Molecular Volume
- 137.5400
- Alogp
- 2.5010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)Carvone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Carvone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Carvone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-(S)-carvone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Carvone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(S)-Carvone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(s)-carvone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-carvone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Carvone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-carvone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-carvone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-carvone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Carvone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Carvone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-carvone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-carvone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
carvone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
宽叶羌活;柴胡;柴胡(北柴胡);郁金;鱼香草;葛缕子;茵陈蒿;莳萝子;黄蒿;紫菜;白豆蔻;野菊;留兰香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
荠菜;花椒;丁香;香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAN YE QIANG HUO;CHAI HU;YU JIN;YU XIANG CAO;GE LU ZI;YIN CHEN HAO;SHI LUO ZI;HUANG HAO;ZI CAI;BAI DOU KOU;YE JU;LIU LAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium;Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capsella bursapastoris;Pricklyash peel;Eugenia caryopyhllata;XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Forbes Notopterygium ;Chinese Thorowax;Aromatic Turmeric;Apple Mint;Caraway;Capillary Wormwood;DiII Fruit;Virgate Wormwood ;Laver;Round Cardamom ;Indian Wild Chrysanthemum;Spearmint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(S)-Carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Carvone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Carvone, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Carvone, primary pharmaceutical reference standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-p-Mentha-6,8-dien-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4R)-Carvone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4R)-Carvone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-Carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-p-mentha-1(6),8-dien-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-(-)-Carvone
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-Carvone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-(-)-Carvone, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-(-)-p-Mentha-6,8-dien-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-5-Isopropenyl-2-methyl-2-cyclohexenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-Carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-Carvone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
07V
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-methyl-4-isopropenyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (5R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (theta)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Methyl-5-(1-methylethenyl)-(R)-2-Cyclohexen-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Methyl-5-isopropenyl-2-cyclohexenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-5-isopropenyl-2-cyclohexenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
2244-16-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2244-16-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-isopropenyl-2-methylcyclohex-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5TO7X34D3D
Role
alias
Source
SymMap_v2
Preferred
No
Name
6485-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6485-40-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
6485-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
99-49-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-13342
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L97LT
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-36200
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-64962
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK114181
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006343214
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-20063
Role
alias
Source
SymMap_v2
Preferred
No
Name
BB_NC-01762
Role
alias
Source
SymMap_v2
Preferred
No
Name
BB_NC-1762
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC206096
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00600609
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01499187
Role
alias
Source
SymMap_v2
Preferred
No
Name
C01767
Role
alias
Source
SymMap_v2
Preferred
No
Name
CARVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
CAS-6485-40-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:15400
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL2229268
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8F1396
Role
alias
Source
SymMap_v2
Preferred
No
Name
Carvol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carvol
Role
alias
Source
HERB_v2
Preferred
No
Name
Carvol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Carvone (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carvone (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
DSSTox_CID_21413
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_41413
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_79720
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID7041413
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 229-352-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 229-352-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epitope ID:141509
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH920052
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0605067
Role
alias
Source
SymMap_v2
Preferred
No
Name
K048
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-209917
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000V0T
Role
alias
Source
SymMap_v2
Preferred
No
Name
Karvon
Role
alias
Source
HERB_v2
Preferred
No
Name
Karvon
Role
alias
Source
itcmdb_public
Preferred
No
Name
L(-)-Carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
L(-)-Carvone
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Carvone, >=97%, FCC, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Carvone, natural, 99%, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPR0102090007
Role
alias
Source
SymMap_v2
Preferred
No
Name
Levo-carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levo-carvone
Role
alias
Source
HERB_v2
Preferred
No
Name
Levo-carvone
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-7452592467
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00001578
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-507-612
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00248214-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00254833-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP21407
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL230994
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24035374
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_300931
Role
alias
Source
SymMap_v2
Preferred
No
Name
ULDHMXUKGWMISQ-SECBINFHSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-5TO7X34D3D
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-75GK9XIA8I component ULDHMXUKGWMISQ-SECBINFHSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
W-104816
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC14588455
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse000500
Role
alias
Source
SymMap_v2
Preferred
No
Name
carvol (obsolete)
Role
alias
Source
SymMap_v2
Preferred
No
Name
d-Carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Carvone
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Carvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Carvone
Role
alias
Source
HERB_v2
Preferred
No
Name
l-1-Methyl-4-isopropenyl-6-cyclohexen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Carvone
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Carvone (natural)
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-p-Mentha-1(6),8-dien-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
laevo-carvone
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Mentha-6,8-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-6,8-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
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
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming 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
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
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.
(-)Carvone1-Carvone(+)-(S)-carvone(-)-Carvone(S)-Carvone2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-oneCarvone宽叶羌活;柴胡;柴胡(北柴胡);郁金;鱼香草;葛缕子;茵陈蒿;莳萝子;黄蒿;紫菜;白豆蔻;野菊;留兰香胡荽花椒荠菜;花椒;丁香;香附KUAN YE QIANG HUO;CHAI HU;YU JIN;YU XIANG CAO;GE LU ZI;YIN CHEN HAO;SHI LUO ZI;HUANG HAO;ZI CAI;BAI DOU KOU;YE JU;LIU LAN XIANGZanthoxylum bungeanumZanthoxylum schinifolium;Zanthoxylum bungeanumCapsella bursapastoris;Pricklyash peel;Eugenia caryopyhllata;XIANH FUCoriandrum sativum L.Forbes Notopterygium ;Chinese Thorowax;Aromatic Turmeric;Apple Mint;Caraway;Capillary Wormwood;DiII Fruit;Virgate Wormwood ;Laver;Round Cardamom ;Indian Wild Chrysanthemum;SpearmintPricklyash peel(+)-Carvone(-)-Carvone, analytical standard(-)-Carvone, primary pharmaceutical reference standard(-)-p-Mentha-6,8-dien-2-one(4R)-Carvone(4R)-p-mentha-1(6),8-dien-2-one(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one(5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-one(R)-(-)-Carvone(R)-(-)-Carvone, 98%(R)-(-)-p-Mentha-6,8-dien-2-one(R)-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one(R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone(R)-5-Isopropenyl-2-methyl-2-cyclohexenone(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one(R)-Carvone(S)-(+)-Carvone(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone07V1-methyl-4-isopropenyl-2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (5R)-2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)- (9CI)2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (theta)-2-Methyl-5-(1-methylethenyl)-(R)-2-Cyclohexen-1-one2-Methyl-5-isopropenyl-2-cyclohexenone2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone2244-16-85-isopropenyl-2-methylcyclohex-2-en-1-one5TO7X34D3D6485-40-199-49-0AC-13342AC1L97LTAI3-36200AJ-64962AK114181AKOS006343214AN-20063BB_NC-01762BB_NC-1762BC206096BG00600609BG01499187C01767CAS-6485-40-1CHEBI:15400CHEMBL2229268CTK8F1396CarvolCarvone (natural)DSSTox_CID_21413DSSTox_GSID_41413DSSTox_RID_79720DTXSID7041413EC 229-352-5EINECS 229-352-5Epitope ID:141509FCH920052FT-0605067K048KB-209917KS-00000V0TKarvonL(-)-CarvoneL-Carvone, >=97%, FCC, FGL-Carvone, natural, 99%, FGLMPR0102090007Levo-carvoneMCULE-7452592467MFCD00001578MolPort-002-507-612NCGC00248214-01NCGC00254833-01RP21407SCHEMBL230994ST24035374Tox21_300931ULDHMXUKGWMISQ-SECBINFHSA-NUNII-5TO7X34D3DUNII-75GK9XIA8I component ULDHMXUKGWMISQ-SECBINFHSA-NW-104816ZINC14588455bmse000500carvol (obsolete)d-Carvonedl-Carvonel-1-Methyl-4-isopropenyl-6-cyclohexen-2-onel-Carvone (natural)l-p-Mentha-1(6),8-dien-2-onelaevo-carvonep-Mentha-6,8-dien-2-one1.解表药(28-28)17.温里药(11-13)4.利水渗湿药(27-27)dampness-resolving medicinalexterior-releasing medicinalinterior-warming medicinal1.利水消肿药(11-11)1.发散风寒药(16-16)water-draining and swelling-dispersing medicinalwind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
2244-16-853763-73-86485-40-1
Hit
C0579
Herb
HBIN002441HBIN005478HBIN005984HBIN019800HBIN032812HBIN043309
Npass
NPC163984NPC176819NPC58970
Tcmid
231572328923738323734240342553585140380
Tcmsp
MOL000271MOL002365
Sym Map
SMIT00394SMIT00497SMIT01328SMIT18429SMIT20205
Tcm Id
165211978121809218102382258688572978198349844
Pub Chem
167244395707439
Tcmbank
TCMBANKIN015387TCMBANKIN033884TCMBANKIN055362TCMBANKIN057055TCMBANKIN059990
Etcm Ingredient
(+)-(S)-carvone(-)-Carvone1-carvoneCarvone
Itcmdb Generated
ITX-INGREDIENT-039E914074C7ITX-INGREDIENT-14B05559154DITX-INGREDIENT-2499867325BFITX-INGREDIENT-40D47315E571ITX-INGREDIENT-787E7B82DFF4ITX-INGREDIENT-8F0708228239ITX-INGREDIENT-ABD6D318C5B4ITX-INGREDIENT-AE7B02CD4DB9ITX-INGREDIENT-C29E3C52BE68ITX-INGREDIENT-CDBF845DE4C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.66928
Jy
2.70775
Bic
0.8131
Cic
0.36363
Phi
2.27618
Sic
0.89488
Log D
2.501
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.501
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.77171
In Ch I
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
Mol Wt
150.221
Pmi X
30.01530.015230.01630.3962
Energy
2.262.282.72.99
Sc 3 C
4
Sc 3 P
17
Smiles
C([H])([H])([H])C1=C([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C1=OC1(=O)C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]C1([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C1=OCC1=CCC(CC1=O)C(=C)C[C@@]1([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C(=O)C1([H])[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.9714
Chi 3 P
3.58154
Chi V 0
7.18426
Chi V 1
3.96332
Chi V 2
3.29341
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.487900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
47.173
Chi 3 Ch
0
Dipole X
-0.1409-1.131490.990541.12253
Dipole Y
0.490570.728660.735041.22547
Dipole Z
-0.040510.034450.034730.03478
Iac Mean
1.18296
In Ch Ikey
ULDHMXUKGWMISQ-SECBINFHSA-NULDHMXUKGWMISQ-UHFFFAOYSA-NULDHMXUKGWMISQ-VIFPVBQESA-N
Is Chiral
0
Ob Score
47.42647.4263825449.4697823949.47
Suppress
0
Tcm Name
宽叶羌活;柴胡;柴胡(北柴胡);郁金;鱼香草;葛缕子;茵陈蒿;莳萝子;黄蒿;紫菜;白豆蔻;野菊;留兰香胡荽花椒荠菜;花椒;丁香;香附
Admet Bbb
0.345
Chi V 3 C
0.56496
Chi V 3 P
2.277092.2771
Es Sum D O
11.199
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.862670.862890.863930.86571
Jurs Rncg
0.43416
Jurs Rncs
18.607718.793818.9799
Jurs Rpcg
0.90159
Jurs Rpcs
5.879466.097226.314986.53274
Jurs Rpsa
0.134280.136060.13710.13732
Jurs Sasa
315.729318.144318.331319.164
Jurs Tasa
272.442274.615274.857276.306
Jurs Tpsa
42.858543.28743.7156
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.306547.306947.30747.3937
Shadow Xz
29.338629.957529.957629.9577
Shadow Yz
19.158619.159219.2952
Shadow Nu
2.462892.477022.477032.47708
Tcm Name2
KUAN YE QIANG HUO;CHAI HU;YU JIN;YU XIANG CAO;GE LU ZI;YIN CHEN HAO;SHI LUO ZI;HUANG HAO;ZI CAI;BAI DOU KOU;YE JU;LIU LAN XIANGZanthoxylum bungeanumZanthoxylum schinifolium;Zanthoxylum bungeanum
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/carvone.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one.mol2/TCM_database/2003_3d_all/1224.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/carvone.mol2
Reference
1, 2, 660
Chi V 3 Ch
0
Dipole Mag
1.233741.233951.234031.3389
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.24852
Kappa 2 Am
3.03545
Kappa 3 Am
1.79344
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
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
3.856
Es Sum Dds N
0
Es Sum Ds Ch
2.019
Es Sum Dss C
2.327
Es Sum S Ch3
3.878
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-258.245-260.848-261.681-262.593
Jurs Dpsa 3
27.599127.711627.856427.9601
Jurs Fnsa 1
0.908960.909710.909940.91269
Jurs Fnsa 2
-0.61661-0.61712-0.61728-0.61914
Jurs Fnsa 3
-0.08252-0.08271-0.08282-0.08317
Jurs Fpsa 1
0.08730.090050.090280.09103
Jurs Fpsa 2
0.015330.015810.015860.01599
Jurs Fpsa 3
0.00440.004590.004660.00475
Jurs Pnsa 1
286.987289.589290.368290.423
Jurs Pnsa 2
-194.681-196.446-196.975-197.012
Jurs Pnsa 3
-26.148-26.3113-26.3372-26.475
Jurs Ppsa 1
27.775528.7416
Jurs Ppsa 3
1.400281.451061.485131.51921
Jurs Wnsa 1
90.6192.185292.378992.6926
Jurs Wnsa 2
-61.4664-62.535-62.6664-62.8792
Jurs Wnsa 3
-8.25568-8.37079-8.4059-8.42781
Jurs Wpsa 1
8.83669.074559.149349.1733
Jurs Wpsa 3
0.445490.458140.472760.48488
Num Pi Bonds
0
Tcm Name En
Capsella bursapastoris;Pricklyash peel;Eugenia caryopyhllata;XIANH FUCoriandrum sativum L.Forbes Notopterygium ;Chinese Thorowax;Aromatic Turmeric;Apple Mint;Caraway;Capillary Wormwood;DiII Fruit;Virgate Wormwood ;Laver;Round Cardamom ;Indian Wild Chrysanthemum;SpearmintPricklyash peel
Level1 Name
1.解表药(28-28)17.温里药(11-13)4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)1.发散风寒药(16-16)
Admet Psa 2 D
17.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.657
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.394
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.501
Admet Ext Ppb
-1.52413
Drug Likeness
0.525
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
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
14
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.601481.602871.60288
Shadow Xyfrac
0.717760.72352
Shadow Xzfrac
0.735230.73669
Shadow Yzfrac
0.720050.72549
Strain Energy
1.151.181.281.3
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
334.096
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.036310.03649.91354
Shadow Ylength
6.566866.566996.5676.60746
Shadow Zlength
4.025154.051714.051754.05176
Level1 Name En
dampness-resolving medicinalexterior-releasing medicinalinterior-warming medicinal
Level2 Name En
water-draining and swelling-dispersing medicinalwind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1=CCC(CC1=O)C(=C)CCC1=CC[C@@H](CC1=O)C(=C)CCC1=CC[C@H](CC1=O)C(=C)C
Molecular Savol
289.874
Molecule Weight
150.24
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.33292
Admet Solubility
-3.089
Canonical Smiles
CC1=CCC(CC1=O)C(=C)C
Herb Alias Names
CARVONE99-49-02-methyl-5-(prop-1-en-2-yl)cyclohex-2-enoneKarvondl-Carvonep-Mentha-6,8-dien-2-one2-Methyl-5-isopropenyl-2-cyclohexenoneCarvolCarvone (natural)
Minimized Energy
0.981.521.84
Molecular Weight
150.100
Molecular Volume
137.54139.25139.94142
Molecular Weight
150.218150.22 g/mol
Molecule Formula
C10H14O
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.045
Admet Ext Hepatotoxic
-10.1096
Admet Unknown Alog P98
0
Molecular Surface Area
181.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
9.67431
Fda Maximum Daily Dose (Fdamdd)
0.1180.153
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4071
Admet Ext Ppb Applicability#Mdpvalue
0.960805
Molecular Fractional Polar Surface Area
0.094
Admet Ext Hepatotoxic Applicability#Md
8.52565
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010103
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.693103
Quantitative Estimate Of Drug Likeness（Qed）
0.524