Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12836
- Core Entity Id
- 17438
- Source Entity Count
- 1
- Preferred Name
- Blepharocalyxin d
- Name En
- Pubchem Id
- 9985898
- Smiles Canonical
- C1C(OC2CC(OC(C2C1C=CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O
- Molecular Formula
- C38H40O6
- Molecular Weight
- 592.7320
- Inchikey
- NEVDYTIAHUSATO-LEGNDWSYSA-N
- Inchi
- InChI=1S/C38H40O6/c39-30-13-2-25(3-14-30)1-10-29-23-34(21-8-26-4-15-31(40)16-5-26)43-36-24-35(22-9-27-6-17-32(41)18-7-27)44-38(37(29)36)28-11-19-33(42)20-12-28/h1-7,10-20,29,34-42H,8-9,21-24H2/b10-1+/t29-,34+,35+,36-,37+,38-/m1/s1
- Isomeric Smiles
- C1[C@@H](O[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@@H]1/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 7.7079
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Blepharocalyxin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blepharocalyxin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Blepharocalyxin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Blepharocalyxin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
云南草蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN CAO KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
294855-52-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
294855-52-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446847
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446847
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南草蔻YUN NAN CAO KOUYunnan Galangal294855-52-04-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenolCHEMBL446847
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018650
Npass
NPC255026
Tcmid
2499
Pub Chem
9985898
Tcmbank
TCMBANKIN040141
Etcm Ingredient
Blepharocalyxin D
Itcmdb Generated
ITX-INGREDIENT-2CE5AF2464C4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H40O6/c39-30-13-2-25(3-14-30)1-10-29-23-34(21-8-26-4-15-31(40)16-5-26)43-36-24-35(22-9-27-6-17-32(41)18-7-27)44-38(37(29)36)28-11-19-33(42)20-12-28/h1-7,10-20,29,34-42H,8-9,21-24H2/b10-1+/t29-,34+,35+,36-,37+,38-/m1/s1
Mol Wt
592.7320000000004
Mol Log P
7.70790000000001
In Ch Ikey
NEVDYTIAHUSATO-LEGNDWSYSA-N
Tcm Name
云南草蔻
Tcm Name2
YUN NAN CAO KOU
Mol2 Path
/TCM_database/2007_3d_all/02499.mol2
Reference
3035, 3048
Num Hdonors
4
Tcm Name En
Yunnan Galangal
Drug Likeness
0.159
Num Hacceptors
6
Isomeric Smiles
C1[C@@H](O[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@@H]1/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O
Canonical Smiles
C1C(OC2CC(OC(C2C1C=CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O
Herb Alias Names
4-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenol4-(2-((2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-((E)-2-(4-hydroxyphenyl)ethenyl)-7-(2-(4-hydroxyphenyl)ethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano(3,2-c)pyran-2-yl)ethyl)phenolCHEMBL446847294855-52-0
Molecular Weight
592.280
Molecular Weight
592.7 g/mol
Molecular Formula
C38H40O6
Molecular Formula
C38H40O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.159