Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15457
- Core Entity Id
- 20347
- Source Entity Count
- 1
- Preferred Name
- Cryptojaponol
- Name En
- Pubchem Id
- 11724205
- Smiles Canonical
- CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O)OC
- Molecular Formula
- C21H30O3
- Molecular Weight
- 330.4680
- Inchikey
- CZEPBGSMIRTHKN-KKSFZXQISA-N
- Inchi
- InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.1946
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cryptojaponol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cryptojaponol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cryptojaponol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cryptojaponol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL243330
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL243330
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptojapanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptojapanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13532267
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13532267
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-oneCHEMBL243330CryptojapanolSCHEMBL13532267
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021781
Npass
NPC196941
Tcmid
4280
Pub Chem
11724205
Tcmbank
TCMBANKIN027694
Etcm Ingredient
Cryptojaponol
Itcmdb Generated
ITX-INGREDIENT-89B5F44703C1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1
Mol Wt
330.468
Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O)OC
Mol Log P
5.194600000000007
In Ch Ikey
CZEPBGSMIRTHKN-KKSFZXQISA-N
Num Hdonors
1
Drug Likeness
0.811
Num Hacceptors
3
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O)OC
Herb Alias Names
CryptojapanolCHEMBL243330SCHEMBL13532267(4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Molecular Weight
330.220
Molecular Weight
330.5 g/mol
Molecular Formula
C21H30O3
Molecular Formula
C21H30O3
Molecular Formula
C21H30O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.680
Quantitative Estimate Of Drug Likeness（Qed）
0.811