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
- 32598
- Core Entity Id
- 39424
- Source Entity Count
- 1
- Preferred Name
- Saprirearine
- Name En
- Pubchem Id
- 12051548
- Smiles Canonical
- CC1=C2CCC(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)C(=C)C
- Molecular Formula
- C20H24O2
- Molecular Weight
- 296.4100
- Inchikey
- DLCPEPBEODTUSV-OZBJMMHXSA-N
- Inchi
- InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1
- Isomeric Smiles
- CC1=C2CCC([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9432
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saprirearine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saprirearine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saprirearine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saprirearine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hispid Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
453518-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
453518-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948965
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948965
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454586
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454586
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红根草HONG GEN CAOHispid Sage(9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one(9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one453518-30-4AKOS032948965CHEMBL454586
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043135
Tcmid
19335
Pub Chem
12051548133561927
Tcmbank
TCMBANKIN050283
Etcm Ingredient
Saprirearine
Itcmdb Generated
ITX-INGREDIENT-90466216ADE5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1
Mol Wt
296.4100000000001
Mol Log P
3.943220000000003
In Ch Ikey
DLCPEPBEODTUSV-OZBJMMHXSA-N
Tcm Name
红根草
Tcm Name2
HONG GEN CAO
Mol2 Path
/TCM_database/2007_3d_all/19350.mol2
Reference
4635
Num Hdonors
1
Tcm Name En
Hispid Sage
Drug Likeness
0.839
Num Hacceptors
2
Isomeric Smiles
CC1=C2CCC([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)C(=C)C
Canonical Smiles
CC1=C2CCC(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)C(=C)C
Herb Alias Names
453518-30-4(9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-oneCHEMBL454586AKOS032948965(9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one(9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one
Molecular Weight
296.180
Molecular Weight
296.4 g/mol
Molecular Formula
C20H24O2
Molecular Formula
C20H24O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.839