Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18053
- Core Entity Id
- 23242
- Source Entity Count
- 1
- Preferred Name
- C09704
- Name En
- Pubchem Id
- 11241545
- Smiles Canonical
- C=C[C@](C)(O)CC/C=C(\C)CCC=C(C)C
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- FQTLCLSUCSAZDY-ATGUSINASA-N
- Inchi
- InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
- Isomeric Smiles
- CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
- Cas Id
- 1119-38-6
- Ob Score
- 29.5610
- Mol Logp
- 4.3963
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6330
- Polar Surface Area
- 20.2300
- Molecular Volume
- 218.8300
- Alogp
- 4.5610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
C09704
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis-Nerolidol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Nerolidol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nerolidol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Peruviol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc02040970
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-cis-nerolidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(trans)-nerolidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(±)-Trans-nerolidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
C09704
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C09704
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C09704
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C09704
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-Nerolidol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-nerolidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-nerolidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-Nerolidol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-nerolidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-nerolidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
E-Nerolidol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
E-Nerolidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
E-Nerolidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
E-nerolidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
E-nerolidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nerolidol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Peruviol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-nerolidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc02040970
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc02040970
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc02040970
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nerolidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-nerolidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
生姜; 土羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒; 鱼腥草; 乳香; 茵陈; 金银花; 枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
RU XIANG; ZHI KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHENG JIANG; TU QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger; Coronarious Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel; Houttuynia cordata; Zanthoxylum schinifolium; Artemisia scoparia; Lonicera confuse; Zanthoxylum bungeanum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-(R)-Nerolidol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R)-(E)-nerolidol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,6E)-nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,6E)-nerolidol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R,6E)-nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-(E)-nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-(E)-nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6E)-Nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6E)-Nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6Z)-nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6Z)-nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-nerolidol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-cis-Nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-cis-Nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S-(E))-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-trans-nerolidol
Role
alias
Source
TCMBank
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3R,6E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3R,6E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3R,6E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6,10-Dodecatrien-3-ol,3,7,11-trimethyl-,(E)-
Role
alias
Source
TCMBank
Preferred
No
Name
1119-38-6
Role
alias
Source
TCMBank
Preferred
No
Name
1119-38-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1119-38-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
142-50-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
142-50-7
Role
alias
Source
HERB_v2
Preferred
No
Name
17430-12-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
17430-12-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
17430-12-5
Role
alias
Source
HERB_v2
Preferred
No
Name
28U
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11-trimethyl-1,6,10-dodecatrien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3790-78-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3790-78-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
40716-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
40716-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7212-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7212-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7212-44-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
77551-75-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
77551-75-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
77551-75-8
Role
alias
Source
HERB_v2
Preferred
No
Name
81K23DEF7B
Role
alias
Source
itcmdb_public
Preferred
No
Name
81K23DEF7B
Role
alias
Source
HERB_v2
Preferred
No
Name
AJ-33259
Role
alias
Source
SymMap_v2
Preferred
No
Name
BIDD:ER0616
Role
alias
Source
SymMap_v2
Preferred
No
Name
C19746
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:59958
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:59958
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:59959
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-07630
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-32449
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID1047239
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID1047239
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 214-276-7
Role
alias
Source
TCMBank
Preferred
No
Name
FCI 119b
Role
alias
Source
itcmdb_public
Preferred
No
Name
FCI 119b
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2772, (-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 2772, E-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPR01030037
Role
alias
Source
TCMBank
Preferred
No
Name
NEROLIDOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
Nerolidol cis-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nerolidol cis-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Nerolidol trans-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nerolidol trans-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Nerolidol, (6E)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nerolidol, (6E)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nerolidol, (6E)-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Nerolidol, (6Z)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nerolidol, (6Z)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
O5M15I17KV
Role
alias
Source
itcmdb_public
Preferred
No
Name
O5M15I17KV
Role
alias
Source
HERB_v2
Preferred
No
Name
Peruviol
Role
alias
Source
HERB_v2
Preferred
No
Name
Peruviol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9A7Y7619GR component FQTLCLSUCSAZDY-GOFCXVBSSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-FG5V0N8P2H component FQTLCLSUCSAZDY-GOFCXVBSSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-QR6IP857S6 component FQTLCLSUCSAZDY-GOFCXVBSSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-UOC0644V25
Role
alias
Source
SymMap_v2
Preferred
No
Name
UOC0644V25
Role
alias
Source
SymMap_v2
Preferred
No
Name
UOC0644V25
Role
alias
Source
HERB_v2
Preferred
No
Name
UOC0644V25
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01531550
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2040970
Role
alias
Source
SymMap_v2
Preferred
No
Name
[S-(E)]-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
[S-(E)]-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
nerolidol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-(R)-Nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-(R)-Nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-(s)-nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-(s)-nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Nerolidol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Nerolidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-nerolidol
Role
alias
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
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.
Cis-NerolidolD-NerolidolNerolidolPeruviolZinc02040970(+)-cis-nerolidol(trans)-nerolidol(±)-Trans-nerolidolE-NerolidolTrans-nerolidol生姜; 土羌活花椒; 鱼腥草; 乳香; 茵陈; 金银花; 枳壳茵陈Artemisia capillariesRU XIANG; ZHI KESHENG JIANG; TU QIANG HUOFresh Common Ginger; Coronarious GingerlilyPricklyash peel; Houttuynia cordata; Zanthoxylum schinifolium; Artemisia scoparia; Lonicera confuse; Zanthoxylum bungeanumVirgate wormwood herb(+)-Nerolidol(-)-(R)-Nerolidol(3R)-(E)-nerolidol(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol(3R,6E)-nerolidol(3S)-(E)-nerolidol(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol(3S,6E)-Nerolidol(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol(6Z)-nerolidol(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol(E)-nerolidol(S)-cis-Nerolidol(S-(E))-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol(Z)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol(Z)-Nerolidol(s)-nerolidol(s)-trans-nerolidol1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3R)-1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3R,6E)-1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6Z)-1,6,10-Dodecatrien-3-ol,3,7,11-trimethyl-,(E)-1119-38-6142-50-717430-12-528U3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol3,7,11-Trimethyldodeca-1,6,10-trien-3-ol3790-78-140716-66-37212-44-477551-75-881K23DEF7BAJ-33259BIDD:ER0616C19746CHEBI:59958CHEBI:59959CJ-07630CJ-32449DTXSID1047239EINECS 214-276-7FCI 119bFEMA No. 2772, (-)-FEMA No. 2772, E-(-)-LMPR01030037Nerolidol cis-formNerolidol trans-formNerolidol, (6E)-(+)-Nerolidol, (6E)-(-)-Nerolidol, (6Z)-(+)-O5M15I17KVUNII-9A7Y7619GR component FQTLCLSUCSAZDY-GOFCXVBSSA-NUNII-FG5V0N8P2H component FQTLCLSUCSAZDY-GOFCXVBSSA-NUNII-QR6IP857S6 component FQTLCLSUCSAZDY-GOFCXVBSSA-NUNII-UOC0644V25UOC0644V25ZINC01531550ZINC2040970[S-(E)]-3,7,11-trimethyldodeca-1,6,10-trien-3-olcis-3,7,11-Trimethyl-1,6,10-dodecatrien-3-oltrans-(R)-Nerolidoltrans-(s)-nerolidol17.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
1119-38-6142-50-77212-44-4
Hit
C0818
Herb
HBIN001735HBIN007752HBIN019208HBIN020898HBIN024342HBIN025086HBIN046787HBIN046788HBIN046789HBIN046791HBIN048952
Npass
NPC108494NPC194586NPC277907NPC295056NPC43728NPC51758
Tcmid
154901549123421332293324933270355353629836789409494095042397
Tcmsp
MOL000119MOL001283MOL002504MOL005968MOL012609
Sym Map
SMIT01742SMIT02788SMIT03730SMIT04725SMIT07651SMIT13351SMIT16840SMIT16841
Tcm Id
174412134321344213452134623352336
Pub Chem
112415455281525528450753201285356544707028888
Tcmbank
TCMBANKIN001349TCMBANKIN004139TCMBANKIN020552TCMBANKIN053908TCMBANKIN054934TCMBANKIN058842
Etcm Ingredient
(+)-cis-nerolidol(±)-Trans-nerolidolE-Nerolidol
Itcmdb Generated
ITX-INGREDIENT-04BFFFFA82AAITX-INGREDIENT-0A6F195F8503ITX-INGREDIENT-4F200669D28CITX-INGREDIENT-9397F842E85EITX-INGREDIENT-C4F080EE1D2AITX-INGREDIENT-E0201A780ADF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.89939
Jx
3.84878
Jy
3.88635
Bic
0.69531
Cic
1.1006
Phi
7.07084
Sic
0.72484
Log D
4.561
Sc 0
16
Sc 1
15
Sc 2
19
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
4.561
Chi 0
12.6044
Chi 1
7.371
Chi 2
6.83991
In Ch I
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1
Mol Wt
222.372
Pmi X
37.082839.51140.8567
Cas Id
1119-38-6
Energy
-0.13-0.670.16
Sc 3 C
6
Sc 3 P
16
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C(/C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(O[H])C([H])=C([H])[H])\C([H])([H])[H])[H]CC(=CCCC(=CCCC(C)(C=C)O)C)C[C@@](O[H])(C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])[H][C@](O[H])(C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.90403
Chi 3 P
3.98598
Chi V 0
11.2148
Chi V 1
6.02148
Chi V 2
4.97059
C Count
15
Kappa 1
16
Kappa 2
8.14404
Kappa 3
9.95312
Mol Log P
4.396300000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
74.008
Chi 3 Ch
0
Dipole X
-1.8406-1.952151.93546
Dipole Y
-1.11522-1.203631.19594
Dipole Z
-0.141970.349560.37684
Iac Mean
1.0872
In Ch Ikey
FQTLCLSUCSAZDY-ATGUSINASA-NFQTLCLSUCSAZDY-GOFCXVBSSA-NFQTLCLSUCSAZDY-KAMYIIQDSA-NFQTLCLSUCSAZDY-QKXCFHHRSA-NFQTLCLSUCSAZDY-SDNWHVSQSA-N
Is Chiral
0
Ob Score
29.56129.561059829.5610629.6141996530.5014158930.50141589;29.6141996540.43340.4333755943.54243.54216308
Suppress
0
Tcm Name
生姜; 土羌活花椒; 鱼腥草; 乳香; 茵陈; 金银花; 枳壳茵陈
Admet Bbb
0.927
Chi V 3 C
1.07542
Chi V 3 P
2.67428
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.905990.917960.91918
Jurs Rncg
0.33599
Jurs Rncs
12.672112.960114.7601
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.080810.082030.094
Jurs Sasa
466.666467.325470.18
Jurs Tasa
423.395428.951431.607
Jurs Tpsa
37.715438.572643.9299
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
68.83769.247869.4963
Shadow Xz
53.227854.695355.1073
Shadow Yz
23.84324.376424.5851
Shadow Nu
2.672512.85092.85422
Tcm Name2
Artemisia capillariesRU XIANG; ZHI KESHENG JIANG; TU QIANG HUO
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/trans-nerolidol.mol2/TCM_database/2003_3d_all/6260.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/nerolidol.mol2
Reference
2, 4221
Chi V 3 Ch
0
Dipole Mag
2.156772.306152.31987
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
9.728
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.18
Kappa 2 Am
7.45279
Kappa 3 Am
9.18194
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
3.62
Es Sum Dds N
0
Es Sum Ds Ch
6.09
Es Sum Dss C
2.777
Es Sum S Ch3
8.202
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-466.666-467.325-470.18
Jurs Dpsa 3
37.479137.839439.5789
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.14893
Jurs Fnsa 3
-0.08032-0.08048-0.0847
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
466.666467.325470.18
Jurs Pnsa 2
-536.166-536.924-540.203
Jurs Pnsa 3
-37.4791-37.8394-39.5789
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
217.777218.393221.069
Jurs Wnsa 2
-250.211-250.918-253.993
Jurs Wnsa 3
-17.4902-17.7913-18.4962
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger; Coronarious GingerlilyPricklyash peel; Houttuynia cordata; Zanthoxylum schinifolium; Artemisia scoparia; Lonicera confuse; Zanthoxylum bungeanumVirgate 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
3.888
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.726
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.562
Admet Ext Ppb
1.97641
Drug Likeness
0.633
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
3
Es Count Dss C
2
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
2.625482.657562.66535
Shadow Xyfrac
0.692690.693030.70648
Shadow Xzfrac
0.59460.636980.6415
Shadow Yzfrac
0.63740.70647
Strain Energy
0.610.921.11
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
468.029
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.467315.64615.6585
Shadow Ylength
6.287146.343296.46321
Shadow Zlength
5.486085.488085.78754
Level1 Name En
dampness-resolving medicinalinterior-warming medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/CCC(C)(C=C)O)/C)CCC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)CCC(=CCC/C(=C/CC[C@](C)(C=C)O)/C)CCC(=CCC/C(=C\CCC(C)(C=C)O)/C)CCC(=CCC/C(=C\CC[C@@](C)(C=C)O)/C)C
Molecular Savol
400.587
Molecule Weight
196.32222.369222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.376264
Admet Solubility
-3.799
Canonical Smiles
CC(=CCCC(=CCCC(C)(C=C)O)C)C
Herb Alias Names
1119-38-6(3S,6E)-Nerolidol(3S)-(E)-nerolidolNerolidol, (6E)-(+)-1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol[S-(E)]-3,7,11-trimethyldodeca-1,6,10-trien-3-olO5M15I17KVCHEBI:59958trans-(s)-nerolidol
Minimized Energy
-0.95-1.05-1.28
Molecular Weight
222.200
Molecular Volume
218.83221.57221.92
Molecular Weight
0222.366222.37222.37 g/mol
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.605
Admet Ext Hepatotoxic
-13.9658
Admet Unknown Alog P98
0
Molecular Surface Area
300.46
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.111
Admet Ext Ppb Applicability#Md
11.4745
Fda Maximum Daily Dose (Fdamdd)
0.0390.0450.100
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.6306
Admet Ext Ppb Applicability#Mdpvalue
0.258627
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
8.05271
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.193643
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.871837
Quantitative Estimate Of Drug Likeness（Qed）
0.633