Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 900
- Core Entity Id
- 4195
- Source Entity Count
- 1
- Preferred Name
- Myristargenol a
- Name En
- Pubchem Id
- 26195072
- Smiles Canonical
- CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- GSIZVLCQLAZSSP-KQHSUYLTSA-N
- Inchi
- InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20+/m0/s1
- Isomeric Smiles
- C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O
- Cas Id
- 118169-28-1
- Ob Score
- 8.9210
- Mol Logp
- 3.6778
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myristargenol A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3',4'-methylene,3-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3',4'-methylene,3-me ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3',4'-methylene,3-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myristargenol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myristargenol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myristargenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myristargenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3,3',4,4',7-pentahydroxylignan; (7r*,8s*,8's*)-form,3',4'-methylene,3-me ether
Cross References
Trusted external identifiers retained for this final record.
Cas
118169-28-1
Herb
HBIN007075HBIN036153
Tcmsp
MOL009245
Sym Map
SMIT10405
Tcm Id
8384
Pub Chem
26195072
Tcmbank
TCMBANKIN023521TCMBANKIN025489
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20+/m0/s1
Mol Wt
344.407
Cas Id
118169-28-1
Mol Log P
3.677800000000003
Version
v1,v2
In Ch Ikey
GSIZVLCQLAZSSP-KQHSUYLTSA-N
Ob Score
8.9218.9212978.921297046
Suppress
0
Num Hdonors
2
Drug Likeness
0.837
Num Hacceptors
5
Isomeric Smiles
C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O
Molecule Weight
344.44
Canonical Smiles
CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC(=C(C=C3)O)OC)O
Molecular Weight
344.4
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
6