Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33796
- Core Entity Id
- 40762
- Source Entity Count
- 1
- Preferred Name
- Squalene
- Name En
- Pubchem Id
- 638072
- Smiles Canonical
- C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H] )C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- YYGNTYWPHWGJRM-AAJYLUCBSA-N
- Inchi
- InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.6050
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1860
- Polar Surface Area
- 0.0000
- Molecular Volume
- 358.0000
- Alogp
- 11.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Squalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Squalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Squalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
squalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
党蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Codonopsis pilosula
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Codonopsis pilosula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E,E,E,E)-Squalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E,E)-Squalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
111-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
111-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
7683-64-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7683-64-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
All-trans-Squalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
All-trans-Squalene
Role
alias
Source
HERB_v2
Preferred
No
Name
Spinacen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spinacen
Role
alias
Source
HERB_v2
Preferred
No
Name
Spinacene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spinacene
Role
alias
Source
HERB_v2
Preferred
No
Name
Supraene
Role
alias
Source
HERB_v2
Preferred
No
Name
Supraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Squalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Squalene
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
东风菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FENG CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scabrous Doel lingeria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
supraene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Role
alias
Source
TCMBank
Preferred
No
Name
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Role
alias
Source
TCMBank
Preferred
No
Name
(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene
Role
alias
Source
TCMBank
Preferred
No
Name
442785_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
94016-35-0
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017396
Role
alias
Source
TCMBank
Preferred
No
Name
C00751
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 711
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15440
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-826-1
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01060008
Role
alias
Source
TCMBank
Preferred
No
Name
NSC93748
Role
alias
Source
TCMBank
Preferred
No
Name
S3626_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SQUALENE
Role
alias
Source
TCMBank
Preferred
No
Name
Squalene, Spinacene, Supraene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
党蔘Codonopsis pilosula(E,E,E,E)-Squalene111-02-42,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene7683-64-9All-trans-SqualeneSpinacenSpinaceneSupraenetrans-Squalene13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal东风菜DONG FENG CAIScabrous Doel lingeria(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene442785_SUPELCO94016-35-0AIDS-017396C00751CCRIS 711CHEBI:15440EINECS 203-826-1InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24LMPR01060008NSC93748S3626_SIGMASqualene, Spinacene, Supraene
Cross References
Trusted external identifiers retained for this final record.
Cas
111-02-4
Hit
C0513
Herb
HBIN044654HBIN045154
Npass
NPC123965
Tcmid
20221
Tcmsp
MOL001506
Sym Map
SMIT17782SMIT03911
Tcm Id
1163411635171131711420706
Pub Chem
638072
Tcmbank
TCMBANKIN010065TCMBANKIN057297TCMBANKIN058837
Etcm Ingredient
supraene
Itcmdb Generated
ITX-INGREDIENT-E882B98F85D2ITX-INGREDIENT-9A4746FB093FITX-INGREDIENT-69B851CB5F11
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
11
In Ch I
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
Mol Wt
410.7300000000002
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H]
)C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
37 Flag
37
C Count
30
Mol Log P
10.60499999999999
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YYGNTYWPHWGJRM-AAJYLUCBSA-N
Suppress
0
Tcm Name
党蔘
Tcm Name2
Codonopsis pilosula
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/党蔘/Codonopsis pilosula/Structure/squalene.mol2
Reference
6;6, 4456, 4511, 5421
Num Hdonors
0
Tcm Name En
Codonopsis pilosula
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
0
Drug Likeness
0.186
Num Hacceptors
0
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
Molecule Weight
410.8
Num H Acceptors
0
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Herb Alias Names
111-02-4Spinacenetrans-SqualeneSupraeneAll-trans-Squalene2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene(E,E,E,E)-Squalene7683-64-9Spinacen
Molecular Weight
410.390
Molecular Volume
358
Molecular Weight
411
Molecular Formula
C30H50
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
15
Num Rotatable Bonds
15
Molecular Polar Surface Area
0
Fda Maximum Daily Dose (Fdamdd)
0.529
Quantitative Estimate Of Drug Likeness（Qed）
0.186