ITCMDBv1
IngredientID 10124

Aromadendrene

C10H18O

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10124
Core Entity Id
14417
Source Entity Count
1
Preferred Name
Aromadendrene
Name En
Pubchem Id
10899740
Smiles Canonical
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H](C)CC[C@@H]13)C2(C)C
Molecular Formula
C10H18O
Molecular Weight
204.3570
Inchikey
ITYNGVSTWVVPIC-DHGKCCLASA-N
Inchi
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3
Isomeric Smiles
CC1CCC2C1C3C(C3(C)C)CCC2=C
Cas Id
Ob Score
18.2125
Mol Logp
4.2709
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.5170
Polar Surface Area
0.0000
Molecular Volume
198.5900
Alogp
4.2220

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Alloaromadedrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alloaromadendrene Oxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aromadendrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-alloaromadendrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-aromadendrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Alloaromadendrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1h-cycloprop[ e] azulene,decahydro-1,1,7-trimethyl-4-methylene-,(1ar,4ar,7r,7ar,7bs)-(+)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1h-cycloprop[ e] azulene,decahydro-1,1,7-trimethyl-4-methylene-,(1ar,4ar,7r,7ar,7bs)-(+)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-bornanol; (1r,2s)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-bornanol; (1r,2s)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-bornanol; (1r,2s)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloaromadedrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alloaromadedrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloaromadedrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alloaromadendrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alloaromadendrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloaromadendrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alloaromadendrene Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alloaromadendrene oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloaromadendrene oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alloaromadendrene oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alloaromadendrene oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aromadendrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aromadendrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-alloaromadendrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-alloaromadendrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[+]-aromadendrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
α-aromadendrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
厚朴;红柴胡;九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
广藿香;厚朴;生姜;人参 ;缬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
葶苈子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Descurainia sophia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG;HOU PO;REN SHEN;SHENG JIANG;XIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HOU PO;HONG CHAI HU;JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cablin Potchouli;Officinal Mangolia;Ginseng ;Fresh Common Ginger;Common VaIeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Officinal Magnolia;Red Thorowax;Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
TING LI ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Aromadendrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-10(14)-Aromadendrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-10(14)-Aromadendrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-AROMADENDRENE II
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-AROMADENDRENE II
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-allo-Aromadendrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,8R,11R)-7-Methylene-3,3,11-trimethyltricyclo[6.3.0.02.4]undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,8R,11R)-7-Methylene-3,3,11-trimethyltricyclo[6.3.0.02.4]undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4aR,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4aR,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4aS,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4aS,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4aS,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4aS,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(−)-allo-Aromadendrene
Role
alias
Source
TCMBank
Preferred
No
Name
05680_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene-, [1aR-(1a.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene-, [1aR-(1a.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
109119-91-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
109119-91-7
Role
alias
Source
HERB_v2
Preferred
No
Name
14682-34-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
14682-34-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7R,7aR,7bS)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7R,7aR,7bS)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aS,7R,7aR,7bS)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aS,7R,7aR,7bS)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.alpha.,7.alpha.,7a.beta.,7b.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.alpha.,7.alpha.,7a.beta.,7b.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
25246-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
25246-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-39-4
Role
alias
Source
HERB_v2
Preferred
No
Name
489-39-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
72747-25-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
72747-25-2
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLOAKUMADENDRENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALLOAKUMADENDRENE
Role
alias
Source
HERB_v2
Preferred
No
Name
Alloaromadedrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloaromadedrene
Role
alias
Source
HERB_v2
Preferred
No
Name
Alloaromadendren
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloaromadendren
Role
alias
Source
HERB_v2
Preferred
No
Name
Alloaromadendrene
Role
alias
Source
HERB_v2
Preferred
No
Name
Aromadendrene
Role
alias
Source
HERB_v2
Preferred
No
Name
Aromadendrene (allo)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aromadendrene (allo)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:166671
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:166671
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228351
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228351
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3120657
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3120657
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60881276
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60881276
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70881267
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70881267
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-694-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-694-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
ITYNGVSTWVVPIC-NSIINPIOSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ITYNGVSTWVVPIC-NSIINPIOSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00062951
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00062951
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Diploalbicene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Diploalbicene
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Aromadendrene
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Aromadendrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AlloaromadedreneAlloaromadendrene Oxide(+)-alloaromadendrene(+)-aromadendrene(−)-Alloaromadendrene1h-cycloprop[ e] azulene,decahydro-1,1,7-trimethyl-4-methylene-,(1ar,4ar,7r,7ar,7bs)-(+)-2-bornanol; (1r,2s)-formAlloaromadendreneL-alloaromadendrene[+]-aromadendreneα-aromadendrene厚朴;红柴胡;九里香广藿香;厚朴;生姜;人参 ;缬草当归葶苈子香附Descurainia sophiaGUANG HUO XIANG;HOU PO;REN SHEN;SHENG JIANG;XIE CAOHOU PO;HONG CHAI HU;JIU LI XIANGAngelica sinensisCablin Potchouli;Officinal Mangolia;Ginseng ;Fresh Common Ginger;Common VaIerianaOfficinal Magnolia;Red Thorowax;Common JasminorangeTING LI ZIXIANH FU(+/-)-Aromadendrene(-)-10(14)-Aromadendrene(-)-AROMADENDRENE II(-)-allo-Aromadendrene(1R,2S,8R,11R)-7-Methylene-3,3,11-trimethyltricyclo[6.3.0.02.4]undecane(1aR,4aR,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene(1aR,4aS,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene(1aR,4aS,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene(1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene(1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene(−)-allo-Aromadendrene05680_FLUKA1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene-, [1aR-(1a.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene109119-91-714682-34-91H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7R,7aR,7bS)-(+)-1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aS,7R,7aR,7bS)-(-)-1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.alpha.,7.alpha.,7a.beta.,7b.alpha.)]-1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-25246-27-9489-39-472747-25-2ALLOAKUMADENDRENEAlloaromadendrenAromadendrene (allo)CHEBI:166671CHEBI:228351CHEMBL3120657DTXSID60881276DTXSID70881267EINECS 207-694-6ITYNGVSTWVVPIC-NSIINPIOSA-NMFCD00062951beta-Diploalbicenel-Aromadendrene13.补虚药(60-62)5.理气药(22-22)qi-regulating medicinaltonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
25246-27-9464-43-7489-39-4
Herb
HBIN002565HBIN005409HBIN013573HBIN015210HBIN015212HBIN016886HBIN016888HBIN016889HBIN032568
Npass
NPC121322NPC12269NPC23145NPC249815NPC287335NPC90506NPC90803
Tcmid
1763325093251132512337153521741194928
Tcmsp
MOL000066MOL000208MOL001105MOL001179MOL008035MOL008283MOL011009MOL011871
Sym Map
SMIT00725SMIT00989SMIT02855SMIT03577SMIT03638SMIT09593SMIT12715
Tcm Id
66328685
Pub Chem
10899740110957341230524312305247177445913549174645691746537
Tcmbank
TCMBANKIN001204TCMBANKIN002888TCMBANKIN004145TCMBANKIN022422TCMBANKIN038038TCMBANKIN045401TCMBANKIN053493TCMBANKIN054084
Etcm Ingredient
(+)-alloaromadendrene(+)-aromadendrene(-)-alloaromadendrene(-)-aromadendreneAlloaromadendrene oxidealloaromadendreneα-aromadendreneβ-aromadendrene
Itcmdb Generated
ITX-INGREDIENT-03AEFAC6AFDCITX-INGREDIENT-28DEA72F1624ITX-INGREDIENT-46711255087EITX-INGREDIENT-4A757FC1DF9DITX-INGREDIENT-4CF5BAF551BAITX-INGREDIENT-500FEF4AACA6ITX-INGREDIENT-551A1732C043ITX-INGREDIENT-5CFA13731896ITX-INGREDIENT-80A8F2233CADITX-INGREDIENT-A60F38253EABITX-INGREDIENT-BBF6E1C81895ITX-INGREDIENT-C922E46F8634ITX-INGREDIENT-DD3C7E4038B9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.323233.50689
Jx
1.892531.93024
Jy
1.892531.93024
Bic
0.796950.84099
Cic
0.399990.58365
Phi
1.91858
Sic
0.85060.89761
Log D
4.222
Sc 0
15
Sc 1
17
Sc 2
28
Type
Other ingredients
Alog P
4.222
Chi 0
10.7925
Chi 1
7.014877.03171
Chi 2
7.304117.41256
In Ch I
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m0/s1InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14-/m1/s1InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12-,13-,14-/m0/s1
Mol Wt
204.3569999999999
Pmi X
77.737380.747786.666390.386694.4152
Energy
105.08112.75120.56130.6591.73
Sc 3 C
10
Sc 3 P
3839
Smiles
C1([H])([H])C([H])([H])[C@](C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])([H])[C@]3([H])[C@@]1([H])C([H])([H])[H]C1([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@]23[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C@@]([H])(C([H])([H])[H])C1([H])[H][C@@]1([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])[C@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H][C@@]1([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])[C@@]3([H])C1([H])[H][C@@]12([H])[C@@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])[C@]23[H]
Zagreb
90
37 Flag
37
Chi 3 C
1.843351.9213
Chi 3 P
5.996676.15786
Chi V 0
10.4223
Chi V 1
6.691726.70856
Chi V 2
6.889046.99749
C Count
15
Kappa 1
10.173
Kappa 2
3.01785
Kappa 3
1.325441.39612
Mol Log P
4.270900000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
64.695
Chi 3 Ch
0.16666
Dipole X
-0.00001-1e-050
Dipole Y
-0.00001-1e-050
Dipole Z
-1e-050
Iac Mean
0.96123
In Ch Ikey
ITYNGVSTWVVPIC-DHGKCCLASA-NITYNGVSTWVVPIC-NDKCEZKHSA-NITYNGVSTWVVPIC-NSIINPIOSA-NITYNGVSTWVVPIC-UHFFFAOYSA-NITYNGVSTWVVPIC-XVIXHAIJSA-N
Is Chiral
0
Ob Score
18.2125182518.21353.46153.4613596954.03954.03933554.1377247955.741673156.58482799;55.741673165.4967876365.49678865.497
Suppress
0
Tcm Name
厚朴;红柴胡;九里香广藿香;厚朴;生姜;人参 ;缬草当归葶苈子香附
Admet Bbb
1.151
Chi V 3 C
1.733761.8117
Chi V 3 P
5.582245.74268
Es Sum D O
0
Es Sum T N
0
E Adj Equ
204.986
E Adj Mag
325.212
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.141340.14144
Jurs Rncs
7.310777.37917.754887.817668.13067
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
366.878369.052369.294373.4379.921
Jurs Tasa
366.878369.052369.294373.4379.921
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
50.470153.013953.111253.357756.4298
Shadow Xz
36.374738.665240.16442.374844.3334
Shadow Yz
32.86433.460133.614434.770234.8302
Shadow Nu
1.472041.568831.576911.604941.63279
Tcm Name2
Descurainia sophiaGUANG HUO XIANG;HOU PO;REN SHEN;SHENG JIANG;XIE CAOHOU PO;HONG CHAI HU;JIU LI XIANG
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/aromadendrene.mol2/TCM_database/2003_3d_all/301.mol2/TCM_database/2003_3d_all/621.mol2/TCM_database/5.理气药(22-22)/香附/structure/allo-aromadendrene.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/葶苈子/Descurainia sophia/Structure/alloaromadendrene.mol2
Reference
2, 11, 6602, 660
Chi V 3 Ch
0.16666
Dipole Mag
0
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
9.93024
Kappa 2 Am
2.89809
Kappa 3 Am
1.261831.32959
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
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
4.354
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.59
Es Sum S Ch3
7.4297.477
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-366.878-369.052-369.294-373.4-379.921
Jurs Dpsa 3
20.4620.997921.016721.039421.8479
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.7033-0.7038
Jurs Fnsa 3
-0.05577-0.05635-0.05686-0.05695-0.05751
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
366.878369.052369.294373.4379.921
Jurs Pnsa 2
-258.023-259.552-259.722-262.61-267.386
Jurs Pnsa 3
-20.46-20.9979-21.0168-21.0394-21.8479
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
134.6136.199136.378139.427144.34
Jurs Wnsa 2
-101.585-94.6632-95.7882-95.9137-98.0583
Jurs Wnsa 3
-7.50633-7.7544-7.75628-7.8561-8.30046
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Angelica sinensisCablin Potchouli;Officinal Mangolia;Ginseng ;Fresh Common Ginger;Common VaIerianaOfficinal Magnolia;Red Thorowax;Common JasminorangeTING LI ZIXIANH FU
Level1 Name
13.补虚药(60-62)5.理气药(22-22)9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)3.补血药 (6-7)
Admet Psa 2 D
0
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
5.6315.66
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.8744.888
Es Sum Sss Nh
0
Es Sum Ssss C
0.6550.66
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.222
Admet Ext Ppb
0.5815721.55194
Drug Likeness
0.517
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
0
Es Count Dss C
1
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
13
Organic Count
15
Rad Of Gyration
1.780581.806381.807981.810571.83231
Shadow Xyfrac
0.650060.668750.674410.674960.67546
Shadow Xzfrac
0.666660.683670.687870.70.71494
Shadow Yzfrac
0.641020.643970.671910.693020.6943
Strain Energy
10.8313.2331.5234.28.3
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
382.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.332869.357839.642869.740269.794
Shadow Ylength
7.748068.034268.139238.47729.27629
Shadow Zlength
5.830635.918445.99836.146526.61684
Level1 Name En
cough-suppressing and panting-calming medicinalqi-regulating medicinaltonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinalcough-suppressing and panting-calming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC2C1C3C(C3(C)C)CCC2=CCC1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=CC[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=CC[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=CC[C@H]1CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C
Molecular Savol
324.325
Molecule Weight
204.39220.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.155140.406944
Admet Solubility
-5.46-5.463
Canonical Smiles
CC1CCC2C1C3C(C3(C)C)CCC2=C
Herb Alias Names
AromadendreneAlloaromadendrene(-)-Aromadendrene1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene25246-27-91,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azuleneAlloaromadedrene1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7R,7aR,7bS)-(+)-1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.alpha.,7.alpha.,7a.beta.,7b.alpha.)]-109119-91-7
Minimized Energy
80.989.0496.4596.7899.52
Molecular Weight
176.160204.190220.180
Molecular Volume
198.59201.68203.39203.74204.08
Molecular Weight
154.25204.35204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C13H20C15H24C15H24O
Molecular Formula
C10H18OC15H24
Molecular Formula
C10H18OC15H24
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.87-3.871
Admet Ext Hepatotoxic
-4.75588-5.14724
Admet Unknown Alog P98
0
Molecular Surface Area
229.84229.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.06789
Fda Maximum Daily Dose (Fdamdd)
0.0900.1720.2360.2560.2750.3480.3940.454
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7339
Admet Ext Ppb Applicability#Mdpvalue
0.99998
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.52959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000568
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.691286
Quantitative Estimate Of Drug Likeness（Qed）
0.4940.5170.569