Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11233
- Core Entity Id
- 15652
- Source Entity Count
- 1
- Preferred Name
- Arc
- Name En
- Pubchem Id
- 145386
- Smiles Canonical
- C([H])([H])(O[H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])( C([H])([H])[H])C([H])([H])[H]
- Molecular Formula
- C20H40O
- Molecular Weight
- 296.5390
- Inchikey
- AJAKLDUGVSKVDG-UFYCRDLUSA-N
- Inchi
- InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+
- Isomeric Smiles
- CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C
- Cas Id
- Ob Score
- 20.6100
- Mol Logp
- 6.3641
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3910
- Polar Surface Area
- 20.0000
- Molecular Volume
- 255.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E,7R,11S)-3,7,11,15-Tetramethylhexadec-2-En-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,7S,11R)-3,7,11,15-Tetramethylhexadec-2-En-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Arc
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,7R,11S)-3,7,11,15-Tetramethylhexadec-2-En-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,7S,11R)-3,7,11,15-Tetramethylhexadec-2-En-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e,7r,11s)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e,7r,11s)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e,7s,11r)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e,7s,11r)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7, 11, 15-tetramethyl- 2- hexadecen- 1- ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,7,11,15-tetramethyl-2-hexadecen-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7,11,15-tetramethyl-2-hexadecen-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7,11,15-tetramethyl-2-hexadecen-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ARC
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ARC
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arc
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arc
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arc
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phytol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phytol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phytol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phytol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phytol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
海风藤;原蚕沙;白饭豆;白梅花;赞比西巴豆;裙带菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG;YUAN CAN SHA;BAI FAN DOU;BAI MEI HUA;ZAN BI XI BA DOU;QUN DAI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Kadsura Pepper;Silkworm Feculae;Kidney Bean ;Japanese Apricot Flower;Zambesi Croton*;Undaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Phytol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Phytol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Phytol
Role
alias
Source
TCMBank
Preferred
No
Name
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
150-86-7
Role
alias
Source
TCMBank
Preferred
No
Name
150-86-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
150-86-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (R-(R*,R*-(E)))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (theta-(theta,theta-(E)))-
Role
alias
Source
TCMBank
Preferred
No
Name
253686-88-3
Role
alias
Source
HERB_v2
Preferred
No
Name
253686-88-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,11,15-Tetramethyl-2-hexadecen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,11,15-Tetramethylhexadec-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,11,15-Tetramethylhexadec-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11,15-Tetramethylhexadec-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-01-00-02208 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5016-81-9
Role
alias
Source
TCMBank
Preferred
No
Name
7541-49-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7541-49-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7541-49-3
Role
alias
Source
TCMBank
Preferred
No
Name
97%, mixture of isomers
Role
alias
Source
HERB_v2
Preferred
No
Name
97%, mixture of isomers
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-24344
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36488
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-36488
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS058679
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1726098
Role
alias
Source
TCMBank
Preferred
No
Name
C01389
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17327
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17327
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17327
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB01637
Role
alias
Source
HERB_v2
Preferred
No
Name
DB01637
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-776-6
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01040057
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002919
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002919
Role
alias
Source
HERB_v2
Preferred
No
Name
MZQ4XE15TP
Role
alias
Source
HERB_v2
Preferred
No
Name
MZQ4XE15TP
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD008899
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD008899
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytol, >=97%, FG
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytol, >=97%, FG
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27092816
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27092816
Role
alias
Source
itcmdb_public
Preferred
No
Name
QSPL 041
Role
alias
Source
itcmdb_public
Preferred
No
Name
QSPL 041
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16367021
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16367021
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16367022
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16367022
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-MZQ4XE15TP
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-MZQ4XE15TP
Role
alias
Source
HERB_v2
Preferred
No
Name
phytol
Role
alias
Source
TCMBank
Preferred
No
Name
phytol or 2-hexadecen-1-ol,3,7,11,15-tetramethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Phytol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Phytol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Phytol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E,7R,11S)-3,7,11,15-Tetramethylhexadec-2-En-1-Ol(E,7S,11R)-3,7,11,15-Tetramethylhexadec-2-En-1-Ol3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol3,7, 11, 15-tetramethyl- 2- hexadecen- 1- olPhytol海风藤;原蚕沙;白饭豆;白梅花;赞比西巴豆;裙带菜鱼腥草HAI FENG TENG;YUAN CAN SHA;BAI FAN DOU;BAI MEI HUA;ZAN BI XI BA DOU;QUN DAI CAIHouttuynia cordataKadsura Pepper;Silkworm Feculae;Kidney Bean ;Japanese Apricot Flower;Zambesi Croton*;Undaria(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol(E)-Phytol(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol150-86-72-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)-2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (R-(R*,R*-(E)))- (9CI)2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (theta-(theta,theta-(E)))-253686-88-33,7,11,15-TETRAMETHYL-HEXADECAN-1-OL3,7,11,15-Tetramethylhexadec-2-en-1-ol4-01-00-02208 (Beilstein Handbook Reference)5016-81-97541-49-397%, mixture of isomersAI3-24344AI3-36488AIDS058679BRN 1726098C01389CHEBI:17327DB01637EINECS 205-776-6LMPR01040057MFCD00002919MZQ4XE15TPPD008899Phytol, >=97%, FGQ27092816QSPL 041SCHEMBL16367021SCHEMBL16367022UNII-MZQ4XE15TPphytol or 2-hexadecen-1-ol,3,7,11,15-tetramethyl-trans-Phytol2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
150-86-77541-49-3
Hit
C0819
Herb
HBIN007746HBIN016603HBIN024737HBIN024738HBIN039794HBIN039805
Npass
NPC138925NPC182102NPC226762NPC292293
Tcmid
1725128015323104157342404
Tcmsp
MOL001442MOL001504MOL004746MOL012265
Sym Map
SMIT00103SMIT03909SMIT06606SMIT13041SMIT21044
Tcm Id
1764
Pub Chem
145386444637528043553205475366244647493890189971827
Tcmbank
TCMBANKIN013280TCMBANKIN014375TCMBANKIN017376TCMBANKIN021844TCMBANKIN028301TCMBANKIN054047TCMBANKIN059252
Drug Bank
DB01637
Etcm Ingredient
(E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol3,7,11,15-tetramethyl-2-hexadecen-1-olARCphytol
Itcmdb Generated
ITX-INGREDIENT-2ACF11131FF6ITX-INGREDIENT-7606DCF40C70ITX-INGREDIENT-7EB1A87A58E9ITX-INGREDIENT-8EA08F7D9BAAITX-INGREDIENT-953B800EB663ITX-INGREDIENT-CC6718399A04ITX-INGREDIENT-D96B101174A4ITX-INGREDIENT-F7936F913CAC
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredientsOther ingredients
Alog P
7
In Ch I
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19+/m0/s1InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19+/m1/s1InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1
Mol Wt
296.539298.555
Smiles
C([H])([H])(O[H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(
C([H])([H])[H])C([H])([H])[H]C([H])([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])\C(\C([H])([H
])[H])=C([H])\C([H])([H])O[H]C([H])([H])(\C(\C([H])([H])[H])=C([H])/C([H])([H])O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(
C([H])([H])[H])C([H])([H])[H]CC(C)CCCC(C)CCCC(C)CCCC(=CCO)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
37 Flag
37
C Count
20
Mol Log P
6.3641000000000086.444000000000008
N Count
0
O Count
1
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
AJAKLDUGVSKVDG-UFYCRDLUSA-NBOTWFXYSPFMFNR-HMMYKYKNSA-NBOTWFXYSPFMFNR-IHKHCKEISA-NBOTWFXYSPFMFNR-NBOAAFDKSA-NBOTWFXYSPFMFNR-PYDDKJGSSA-N
Ob Score
20.6120.61009520.610095333.82433.82439233.82439209
Suppress
0
Tcm Name
海风藤;原蚕沙;白饭豆;白梅花;赞比西巴豆;裙带菜莱服子 Raphanus sativus鱼腥草
Tcm Name2
HAI FENG TENG;YUAN CAN SHA;BAI FAN DOU;BAI MEI HUA;ZAN BI XI BA DOU;QUN DAI CAI
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/3,7,11,15-tetramethyl-2-hexadecen-1-ol.mol2/TCM_database/2003_3d_all/6839.mol2/TCM_database/6.消食药(8-8)/莱服子 Raphanus sativus/3D/phytol.mol2
Reference
6, 658, 2537, 3807, 4641
Num Hdonors
1
Tcm Name En
Houttuynia cordataKadsura Pepper;Silkworm Feculae;Kidney Bean ;Japanese Apricot Flower;Zambesi Croton*;Undaria Raphanus sativus
Level1 Name
2.清热药(64-64)6.消食药(8-8)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
1
Drug Likeness
0.3910.392
Num Hacceptors
1
Level1 Name En
digestant medicinalheat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/CC[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)CC[C@@H](CCC[C@@H](C)CCCC(C)C)CCC[C@H](C)CCOC[C@@H](CCC[C@H](C)CCC/C(=C/CO)/C)CCCC(C)CC[C@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C
Molecule Weight
296.6298.62
Num H Acceptors
1
Canonical Smiles
CC(C)CCCC(C)CCCC(C)CCCC(=CCO)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
Herb Alias Names
Phytol7541-49-33,7,11,15-Tetramethylhexadec-2-en-1-ol(E)-3,7,11,15-tetramethylhexadec-2-en-1-olAI3-36488MFCD00002919253686-88-397%, mixture of isomersPhytol, >=97%, FG
Molecular Weight
296.310298.320
Molecular Volume
255261
Molecular Weight
296.5 g/mol296.53297
Molecule Formula
C20H40O
Molecular Formula
C20H40OC20H42O
Molecular Formula
C20H40O
Molecular Formula
C20H40OC20H42O
Num Rotatable Bonds
1314
Num Rotatable Bonds
13
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.0240.0260.0330.666
Quantitative Estimate Of Drug Likeness（Qed）
0.3910.392