ITCMDBv1
IngredientID 11855

Austroinulin

C20H34O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11855
Core Entity Id
16345
Source Entity Count
1
Preferred Name
Austroinulin
Name En
Pubchem Id
11472742
Smiles Canonical
CC(=CCC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C=C
Molecular Formula
C20H34O3
Molecular Weight
322.4890
Inchikey
JEZOMVOAWYLQAJ-ZHPNODNJSA-N
Inchi
InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-/t14-,15-,16+,17+,19-,20+/m1/s1
Isomeric Smiles
C/C(=C/C[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C)/C=C
Cas Id
Ob Score
Mol Logp
3.4440
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.6980
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Austroinulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Austroinulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Austroinulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
团集艾纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUAN JI AI NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glomerate Blumea*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-((2Z)-3-methylpenta-2,4-dienyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3S,4R,4aS,8aS)-Decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadien-1-yl)-1,2,3-naphthalenetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3S,4R,4aS,8aS)-Decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadien-1-yl)-1,2,3-naphthalenetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-Naphthalenetriol, decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadienyl)-, (1R,2S,3S,4R,4aS,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-Naphthalenetriol, decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadienyl)-, (1R,2S,3S,4R,4aS,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
62868-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
62868-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201317983
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201317983
Role
alias
Source
HERB_v2
Preferred
No
Name
SG179USB9V
Role
alias
Source
HERB_v2
Preferred
No
Name
SG179USB9V
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SG179USB9V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SG179USB9V
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

团集艾纳香TUAN JI AI NA XIANGGlomerate Blumea*(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-((2Z)-3-methylpenta-2,4-dienyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol(1R,2S,3S,4R,4aS,8aS)-Decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadien-1-yl)-1,2,3-naphthalenetriol1,2,3-Naphthalenetriol, decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadienyl)-, (1R,2S,3S,4R,4aS,8aS)-62868-75-1DTXSID201317983SG179USB9VUNII-SG179USB9V

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017383
Npass
NPC147501
Tcmid
2021
Pub Chem
1147274270698052
Tcmbank
TCMBANKIN037822

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-/t14-,15-,16+,17+,19-,20+/m1/s1
Mol Wt
322.4890000000001
Mol Log P
3.444000000000004
In Ch Ikey
JEZOMVOAWYLQAJ-ZHPNODNJSA-N
Tcm Name
团集艾纳香
Tcm Name2
TUAN JI AI NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/02021.mol2
Reference
4092
Num Hdonors
3
Tcm Name En
Glomerate Blumea*
Drug Likeness
0.698
Num Hacceptors
3
Isomeric Smiles
C/C(=C/C[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C)/C=C
Canonical Smiles
CC(=CCC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)C=C
Herb Alias Names
UNII-SG179USB9VSG179USB9V62868-75-1(1R,2S,3S,4R,4aS,8aS)-Decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadien-1-yl)-1,2,3-naphthalenetriol1,2,3-Naphthalenetriol, decahydro-3,4a,8,8-tetramethyl-4-((2Z)-3-methyl-2,4-pentadienyl)-, (1R,2S,3S,4R,4aS,8aS)-(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-((2Z)-3-methylpenta-2,4-dienyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triolDTXSID201317983
Molecular Weight
322.5 g/mol
Molecular Formula
C20H34O3
Num Rotatable Bonds
3