Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11841
- Core Entity Id
- 16331
- Source Entity Count
- 1
- Preferred Name
- Auxin a
- Name En
- Pubchem Id
- 92772
- Smiles Canonical
- CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC
- Molecular Formula
- C18H32O5
- Molecular Weight
- 328.4490
- Inchikey
- RKOUCPMGBBKLNK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)
- Isomeric Smiles
- CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 2.1985
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Auxin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Auxin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Auxin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绿笋片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV SUN PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oldham Bamboo Shoot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
491-14-5
Role
alias
Source
HERB_v2
Preferred
No
Name
491-14-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-2,3,5-trihydroxypentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-2,3,5-trihydroxypentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Acids, Indoleacetic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acids, Indoleacetic
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:142254
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:142254
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00871691
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00871691
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-731-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-731-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
RKOUCPMGBBKLNK-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RKOUCPMGBBKLNK-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11516491
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11516491
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
绿笋片LV SUN PIANOldham Bamboo Shoot491-14-55-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acid5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-2,3,5-trihydroxypentanoic acidAcids, IndoleaceticCHEBI:142254DTXSID00871691EINECS 207-731-6RKOUCPMGBBKLNK-UHFFFAOYSA-NSCHEMBL11516491
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017391
Tcmid
2027
Tcm Id
6469
Pub Chem
92772
Tcmbank
TCMBANKIN040323
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)
Mol Wt
328.4490000000001
Mol Log P
2.1985
In Ch Ikey
RKOUCPMGBBKLNK-UHFFFAOYSA-N
Tcm Name
绿笋片
Tcm Name2
LV SUN PIAN
Mol2 Path
/TCM_database/2007_3d_all/02027.mol2
Reference
660
Num Hdonors
4
Tcm Name En
Oldham Bamboo Shoot
Drug Likeness
0.486
Num Hacceptors
4
Isomeric Smiles
CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC
Canonical Smiles
CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC
Herb Alias Names
491-14-55-(3,5-Di-sec-butylcyclopent-1-enyl)-2,3,5-trihydroxyvaleric acidAcids, IndoleaceticEINECS 207-731-65-[3,5-di(butan-2-yl)cyclopenten-1-yl]-2,3,5-trihydroxypentanoic acidSCHEMBL11516491DTXSID00871691CHEBI:142254RKOUCPMGBBKLNK-UHFFFAOYSA-N
Molecular Weight
328.4 g/mol
Molecular Formula
C18H32O5
Num Rotatable Bonds
9