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
- 5410
- Core Entity Id
- 9203
- Source Entity Count
- 1
- Preferred Name
- 3-undecyne
- Name En
- Pubchem Id
- 143689
- Smiles Canonical
- CCCCCCCC#CCC
- Molecular Formula
- C11H20
- Molecular Weight
- 152.2810
- Inchikey
- DPWGJNPCPLQVKQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-5,7,9-11H2,1-2H3
- Isomeric Smiles
- CCCCCCCC#CCC
- Cas Id
- 60212-30-8
- Ob Score
- 20.6610
- Mol Logp
- 3.7603
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Undecyne
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Undecyne
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Undecyne
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-undecyne
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-undecyne
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-C11H20
Role
alias
Source
HERB_v2
Preferred
No
Name
3-C11H20
Role
alias
Source
TCMBank
Preferred
No
Name
3-C11H20
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-undecyne
Role
alias
Source
TCMBank
Preferred
No
Name
60212-30-8
Role
alias
Source
TCMBank
Preferred
No
Name
60212-30-8
Role
alias
Source
HERB_v2
Preferred
No
Name
60212-30-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3NPC
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209mii
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006228807
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006228807
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006228807
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANW-33448
Role
alias
Source
TCMBank
Preferred
No
Name
C-47286
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0454085
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0454085
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK2F3565
Role
alias
Source
TCMBank
Preferred
No
Name
DPWGJNPCPLQVKQ-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
DPWGJNPCPLQVKQ-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
DPWGJNPCPLQVKQ-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DPWGJNPCPLQVKQ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80208961
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80208961
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80208961
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0739864
Role
alias
Source
TCMBank
Preferred
No
Name
I14-91928
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-5,7,9-11H2,1-2H3
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00041663
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00041663
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00041663
Role
alias
Source
TCMBank
Preferred
No
Name
SBB009000
Role
alias
Source
TCMBank
Preferred
No
Name
TR-020819
Role
alias
Source
TCMBank
Preferred
No
Name
U0034
Role
alias
Source
HERB_v2
Preferred
No
Name
U0034
Role
alias
Source
TCMBank
Preferred
No
Name
U0034
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC2579234
Role
alias
Source
TCMBank
Preferred
No
Name
undec-3-yne
Role
alias
Source
HERB_v2
Preferred
No
Name
undec-3-yne
Role
alias
Source
TCMBank
Preferred
No
Name
undec-3-yne
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-C11H2060212-30-8AC1L3NPCACMC-209miiAKOS006228807ANW-33448C-47286CS-0454085CTK2F3565DPWGJNPCPLQVKQ-UHFFFAOYSA-DPWGJNPCPLQVKQ-UHFFFAOYSA-NDTXSID80208961FT-0739864I14-91928InChI=1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-5,7,9-11H2,1-2H3MFCD00041663SBB009000TR-020819U0034ZINC2579234undec-3-yne
Cross References
Trusted external identifiers retained for this final record.
Cas
60212-30-8
Herb
HBIN009753
Npass
NPC5583
Tcmid
24169
Tcmsp
MOL010770
Sym Map
SMIT11766SMIT18542
Tcm Id
7989
Pub Chem
143689
Tcmbank
TCMBANKIN013626
Etcm Ingredient
3-Undecyne
Itcmdb Generated
ITX-INGREDIENT-9A979251F901
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-5,7,9-11H2,1-2H3
Mol Wt
152.281
Cas Id
60212-30-8
Smiles
CCCCCCCC#CCC
Mol Log P
3.760300000000003
Version
v1,v2
In Ch Ikey
DPWGJNPCPLQVKQ-UHFFFAOYSA-N
Ob Score
20.66120.66141220.6614121
Suppress
1
Num Hdonors
0
Drug Likeness
0.415
Num Hacceptors
0
Isomeric Smiles
CCCCCCCC#CCC
Molecule Weight
152.31
Canonical Smiles
CCCCCCCC#CCC
Herb Alias Names
60212-30-8undec-3-yne3-C11H20MFCD00041663DPWGJNPCPLQVKQ-UHFFFAOYSA-DTXSID80208961AKOS006228807CS-0454085U0034
Molecular Weight
152.160
Molecular Weight
152.28
Molecular Formula
C11H20
Molecular Formula
C11H20
Molecular Formula
C11H20
Num Rotatable Bonds
5
Link Ingredient Id
11766.0
Fda Maximum Daily Dose (Fdamdd)
0.245
Quantitative Estimate Of Drug Likeness（Qed）
0.415