ITCMDBv1
IngredientID 18495

Erylatissin c

C21H22O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18495
Core Entity Id
23735
Source Entity Count
1
Preferred Name
Erylatissin c
Name En
Pubchem Id
11382659
Smiles Canonical
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)O)OC)C
Molecular Formula
C21H22O5
Molecular Weight
354.4020
Inchikey
NGSGHHXJBXTNFJ-IBGZPJMESA-N
Inchi
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-18(24)21(13)25-3)19-11-17(23)16-7-6-15(22)10-20(16)26-19/h4,6-10,19,22,24H,5,11H2,1-3H3/t19-/m0/s1
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)OC)C
Cas Id
Ob Score
Mol Logp
4.3216
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.8000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Erylatissin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erylatissin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erylatissin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erylatissin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
极宽刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI KUAN CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Extreme-wide Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-7,3'-Dihydroxy-4'-methoxy-5'-(I3,I3-dimethylallyl)flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-7,3'-Dihydroxy-4'-methoxy-5'-(I3,I3-dimethylallyl)flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-7,3'-Dihydroxy-4'-methoxy-5'-(g,g-dimethylallyl)flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-7,3'-Dihydroxy-4'-methoxy-5'-(g,g-dimethylallyl)flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65865
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65865
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134357
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134357
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

极宽刺桐JI KUAN CI TONGExtreme-wide Coralbean*(-)-7,3'-Dihydroxy-4'-methoxy-5'-(I3,I3-dimethylallyl)flavanone(-)-7,3'-Dihydroxy-4'-methoxy-5'-(g,g-dimethylallyl)flavanone(-)-7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)flavanone(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-oneCHEBI:65865Q27134357

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025644
Npass
NPC6801
Tcmid
7306
Pub Chem
11382659
Tcmbank
TCMBANKIN049300
Etcm Ingredient
Erylatissin C
Itcmdb Generated
ITX-INGREDIENT-5DE4A319F8EE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-18(24)21(13)25-3)19-11-17(23)16-7-6-15(22)10-20(16)26-19/h4,6-10,19,22,24H,5,11H2,1-3H3/t19-/m0/s1
Mol Wt
354.402
Mol Log P
4.321600000000005
In Ch Ikey
NGSGHHXJBXTNFJ-IBGZPJMESA-N
Tcm Name
极宽刺桐
Tcm Name2
JI KUAN CI TONG
Mol2 Path
/TCM_database/2007_3d_all/07307.mol2
Reference
5247
Num Hdonors
2
Tcm Name En
Extreme-wide Coralbean*
Drug Likeness
0.8
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)O)OC)C
Herb Alias Names
CHEBI:65865(-)-7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)flavanone(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one(2S)-7-hydroxy-2-(3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-2,3-dihydro-4H-chromen-4-one(2S)-7-hydroxy-2-(3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-oneQ27134357(-)-7,3'-Dihydroxy-4'-methoxy-5'-(g,g-dimethylallyl)flavanone(-)-7,3'-Dihydroxy-4'-methoxy-5'-(I3,I3-dimethylallyl)flavanone
Molecular Weight
354.150
Molecular Weight
354.4 g/mol
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.800