Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15822
- Core Entity Id
- 20755
- Source Entity Count
- 1
- Preferred Name
- Cycloheterophyllin
- Name En
- Pubchem Id
- 5316250
- Smiles Canonical
- CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C
- Molecular Formula
- C30H30O7
- Molecular Weight
- 502.5630
- Inchikey
- ZZPIXEJZTXAVCX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.6694
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycloheterophyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cycloheterophyllin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cycloheterophyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cycloheterophyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
36545-53-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
36545-53-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM53429
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM53429
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461820
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL461820
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000697580
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000697580
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26679503
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26679503
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470928
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000470928
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_5316250
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_5316250
Role
alias
Source
itcmdb_public
Preferred
No
Name
cycloheterphyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
cycloheterphyllin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
36545-53-66,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-13-oneBDBM53429CHEMBL461820MLS000697580SCHEMBL26679503SMR000470928cid_5316250cycloheterphyllin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022222
Npass
NPC194427
Tcmid
4494
Pub Chem
5316250
Tcmbank
TCMBANKIN040382
Etcm Ingredient
Cycloheterophyllin
Itcmdb Generated
ITX-INGREDIENT-5FFE4B1D5451
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
Mol Wt
502.5630000000003
Smiles
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C
Mol Log P
6.669400000000008
In Ch Ikey
ZZPIXEJZTXAVCX-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04495.mol2
Reference
6
Num Hdonors
3
Drug Likeness
0.271
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C
Herb Alias Names
36545-53-66,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-13-oneMLS000697580SMR000470928cycloheterphyllinCHEMBL461820SCHEMBL26679503BDBM53429cid_5316250
Molecular Weight
502.200
Molecular Weight
502.6 g/mol
Molecular Formula
C30H30O7
Molecular Formula
C30H30O7
Molecular Formula
C30H30O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.271