Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21228
- Core Entity Id
- 26781
- Source Entity Count
- 1
- Preferred Name
- Henryine a
- Name En
- Pubchem Id
- 16046182
- Smiles Canonical
- CC1(CCCC2(C1CC(C34C2C(=O)CC(C3O)C(=C)C4=O)O)C)CO
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- KVVMQRLBODZZRT-AZLPZDFOSA-N
- Inchi
- InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-15,17,21,23,25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,17+,18+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C4=O)O)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.2474
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Henryine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Henryine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
henryine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL563345
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL563345
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dioneCHEMBL563345
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029044HBIN010363
Npass
NPC64006
Tcmid
355096928
Pub Chem
16046182
Tcmbank
TCMBANKIN017927TCMBANKIN059656
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-15,17,21,23,25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,17+,18+,19+,20+/m0/s1
Mol Wt
348.4390000000001
Smiles
CC1(CCCC2(C1CC(C34C2C(=O)CC(C3O)C(=C)C4=O)O)C)CO
Mol Log P
1.2474
In Ch Ikey
KVVMQRLBODZZRT-AZLPZDFOSA-N
Num Hdonors
3
Drug Likeness
0.62
Num Hacceptors
5
Isomeric Smiles
C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C4=O)O)C)CO
Canonical Smiles
CC1(CCCC2(C1CC(C34C2C(=O)CC(C3O)C(=C)C4=O)O)C)CO
Herb Alias Names
(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dioneCHEMBL563345
Molecular Weight
348.4 g/mol
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
1