Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21357
- Core Entity Id
- 26926
- Source Entity Count
- 1
- Preferred Name
- Heteroclitin a
- Name En
- Pubchem Id
- 101620876
- Smiles Canonical
- CCC(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
- Molecular Formula
- C28H36O8
- Molecular Weight
- 500.5880
- Inchikey
- ZYMOLSKOENTNSD-OHLCNSMISA-N
- Inchi
- InChI=1S/C28H36O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h11-12,14-16,23H,9-10,13H2,1-8H3/t14?,15-,16-,23-/m1/s1
- Isomeric Smiles
- CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
- Cas Id
- 140369-75-1
- Ob Score
- 7.5290
- Mol Logp
- 5.5754
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heteroclitin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heteroclitin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heteroclitin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
heteroclitin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
140369-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
140369-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0906336
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0906336
Role
alias
Source
HERB_v2
Preferred
No
Name
G89167
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89167
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12425
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12425
Role
alias
Source
HERB_v2
Preferred
No
Name
heteroclitin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
140369-75-1CS-0906336G89167HY-N12425
Cross References
Trusted external identifiers retained for this final record.
Cas
140369-75-1
Herb
HBIN029209
Tcmid
9459
Tcmsp
MOL009201
Sym Map
SMIT10365
Pub Chem
10162087611656280
Tcmbank
TCMBANKIN044430
Etcm Ingredient
heteroclitin A
Itcmdb Generated
ITX-INGREDIENT-0257A228DD7C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H36O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h11-12,14-16,23H,9-10,13H2,1-8H3/t14?,15-,16-,23-/m1/s1
Mol Wt
500.5880000000004
Cas Id
140369-75-1
Smiles
CCC(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
Mol Log P
5.575400000000005
Version
v1,v2
In Ch Ikey
ZYMOLSKOENTNSD-OHLCNSMISA-N
Ob Score
7.5297.5292028857.529203
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09460.mol2
Reference
2436
Num Hdonors
0
Drug Likeness
0.456
Num Hacceptors
8
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
Molecule Weight
500.64
Canonical Smiles
CCC(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
Herb Alias Names
140369-75-1HY-N12425CS-0906336G89167
Molecular Weight
500.240
Molecular Weight
500.58
Molecular Formula
C28H36O8
Molecular Formula
C28H36O8
Molecular Formula
C28H36O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.456