Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14729
- Core Entity Id
- 19535
- Source Entity Count
- 1
- Preferred Name
- Cistachlorin
- Name En
- Pubchem Id
- 5315924
- Smiles Canonical
- C1COC2C3C1CC(C3(CO2)O)Cl
- Molecular Formula
- C9H13ClO3
- Molecular Weight
- 204.6530
- Inchikey
- HYLRQTWCGVZFFU-IOXKEGPVSA-N
- Inchi
- InChI=1S/C9H13ClO3/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1
- Isomeric Smiles
- C1COC2[C@H]3[C@@H]1CC([C@]3(CO2)O)Cl
- Cas Id
- Ob Score
- Mol Logp
- 0.7376
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cistachlorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cistachlorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cistachlorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cistachlorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cistachlorin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020937
Npass
NPC179203
Tcmid
3749
Sym Map
SMIT14686
Tcm Id
5293
Pub Chem
5315924
Tcmbank
TCMBANKIN007722
Etcm Ingredient
Cistachlorin
Itcmdb Generated
ITX-INGREDIENT-3D586F9DBA22
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H13ClO3/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1
Mol Wt
204.653
Smiles
C1COC2C3C1CC(C3(CO2)O)Cl
Mol Log P
0.7375999999999998
Version
v1,v2
In Ch Ikey
HYLRQTWCGVZFFU-IOXKEGPVSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.592
Num Hacceptors
3
Isomeric Smiles
C1COC2[C@H]3[C@@H]1CC([C@]3(CO2)O)Cl
Canonical Smiles
C1COC2C3C1CC(C3(CO2)O)Cl
Molecular Weight
204.060
Molecule Formula
C9H13 ClO3
Molecular Formula
C9H13ClO3
Molecular Formula
C9H13 ClO3
Molecular Formula
C9H13ClO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.592