Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12356
- Core Entity Id
- 16903
- Source Entity Count
- 1
- Preferred Name
- Ylangene
- Name En
- Pubchem Id
- 134773504
- Smiles Canonical
- CC(C)C1CCC2(C3C1C2C(=C)CC3)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- UPVZPMJSRSWJHQ-XIQJJJERSA-N
- Inchi
- InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@]2([C@@H]3[C@H]1C2C(=C)CC3)C
- Cas Id
- 18252-44-3
- Ob Score
- 27.7978
- Mol Logp
- 4.2709
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
.Beta.-Copaene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ylangene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
.Beta.-Copaene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
.beta.-Copaene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-Copaene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beta-copaene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-copaene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ylangene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ylangene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ylangene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ylangene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
α-Ylangene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刺桧
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prickly Juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Ylangene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Ylangene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6S,7S,8S)-1-methyl-3-methylene-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]decane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6S,7S,8S)-1-methyl-3-methylene-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0(2,7)]decane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0(2,7)]decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-ylangene
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-ylangene
Role
alias
Source
itcmdb_public
Preferred
No
Name
05V1KJO52Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
05V1KJO52Z
Role
alias
Source
HERB_v2
Preferred
No
Name
14912-44-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
14912-44-8
Role
alias
Source
HERB_v2
Preferred
No
Name
18252-44-3
Role
alias
Source
TCMBank
Preferred
No
Name
C20274
Role
alias
Source
HERB_v2
Preferred
No
Name
C20274
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:64799
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:64799
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401018185
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401018185
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27133439
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27133439
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tricyclo(4.4.0.0(2,7))decane, 1-methyl-3-methylene-8-(1-methylethyl)-, stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-05V1KJO52Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-05V1KJO52Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
YLANGENE, ALPHA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
YLANGENE, ALPHA-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-ylangene
Role
alias
Source
TCMBank
Preferred
No
Name
d-Ylangene
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Ylangene
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.Beta.-CopaeneBeta-copaeneα-Ylangene刺桧CI GUIPrickly Juniper(+)-Ylangene(1S,6S,7S,8S)-1-methyl-3-methylene-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]decane(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0(2,7)]decane.alpha.-ylangene05V1KJO52Z14912-44-818252-44-3C20274CHEBI:64799DTXSID401018185Q27133439Tricyclo(4.4.0.0(2,7))decane, 1-methyl-3-methylene-8-(1-methylethyl)-, stereoisomerUNII-05V1KJO52ZYLANGENE, ALPHA-beta-ylangened-Ylangene
Cross References
Trusted external identifiers retained for this final record.
Cas
18252-44-3
Herb
HBIN018028HBIN018029HBIN048642
Npass
NPC245858
Tcmid
3343639617
Tcmsp
MOL001177
Sym Map
SMIT03636SMIT27500SMIT27634
Pub Chem
134773504200550755733929887529
Tcmbank
TCMBANKIN009198TCMBANKIN015064TCMBANKIN016493TCMBANKIN016512TCMBANKIN040809
Etcm Ingredient
.beta.-CopaeneYlangene
Itcmdb Generated
ITX-INGREDIENT-15C0AFB42D73ITX-INGREDIENT-5E0E8056C5FDITX-INGREDIENT-A422542BE9DBITX-INGREDIENT-D803D6D0730FITX-INGREDIENT-DBD3673DAA99
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1
Mol Wt
204.3569999999999204.357
Cas Id
18252-44-3
Smiles
CC(C)C1CCC2(C3C1C2C(=C)CC3)CCC1=CCC2C3C1C2(CCC3C(C)C)C
Mol Log P
4.270900000000004
Version
v1,v2v2
In Ch Ikey
UPVZPMJSRSWJHQ-XIQJJJERSA-NVLXDPFLIRFYIME-QRTUWBSPSA-N
Ob Score
27.7977727427.79777327.798
Suppress
0
Tcm Name
刺桧
Tcm Name2
CI GUI
Mol2 Path
/TCM_database/2007_3d_all/22920.mol2
Reference
658, 660
Num Hdonors
0
Tcm Name En
Prickly Juniper
Drug Likeness
0.559
Num Hacceptors
0
Isomeric Smiles
CC(C)[C@@H]1CC[C@]2([C@@H]3[C@H]1C2C(=C)CC3)CCC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CC[C@H]3C(C)C)C
Molecule Weight
204.39
Canonical Smiles
CC(C)C1CCC2(C3C1C2C(=C)CC3)CCC1=CCC2C3C1C2(CCC3C(C)C)C
Herb Alias Names
(1S,6S,7S,8S)-1-methyl-3-methylene-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]decane(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0(2,7)]decaneCHEBI:64799C20274Q27133439
Molecular Weight
204.190
Molecular Weight
204.35204.35 g/mol
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.5720.839
Quantitative Estimate Of Drug Likeness（Qed）
0.559