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
- 13838
- Core Entity Id
- 18551
- Source Entity Count
- 1
- Preferred Name
- Cascarinin b
- Name En
- Pubchem Id
- 16083142
- Smiles Canonical
- CC1=CC(CC(=C)CCC2CCC3=C(C2(C)C)C(C1)(OC3=O)OC)O
- Molecular Formula
- C21H30O4
- Molecular Weight
- 346.4670
- Inchikey
- PEIJBVSHZDEKRL-ZEJWHYPOSA-N
- Inchi
- InChI=1S/C21H30O4/c1-13-6-7-15-8-9-17-18(20(15,3)4)21(24-5,25-19(17)23)12-14(2)11-16(22)10-13/h11,15-16,22H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,21-/m1/s1
- Isomeric Smiles
- C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)[C@@](C1)(OC3=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0561
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cascarinin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cascarinin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cascarinin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3E,5S,10R)-5-Hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3E,5S,10R)-5-Hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL383410
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL383410
Role
alias
Source
HERB_v2
Preferred
No
Name
cespitulactone B
Role
alias
Source
HERB_v2
Preferred
No
Name
cespitulactone B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3E,5S,10R)-5-Hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-oneCHEMBL383410cespitulactone B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019841
Npass
NPC141831
Tcmid
3252
Pub Chem
16083142
Tcmbank
TCMBANKIN049877
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O4/c1-13-6-7-15-8-9-17-18(20(15,3)4)21(24-5,25-19(17)23)12-14(2)11-16(22)10-13/h11,15-16,22H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,21-/m1/s1
Mol Wt
346.4670000000001
Smiles
CC1=CC(CC(=C)CCC2CCC3=C(C2(C)C)C(C1)(OC3=O)OC)O
Mol Log P
4.056100000000004
In Ch Ikey
PEIJBVSHZDEKRL-ZEJWHYPOSA-N
Mol2 Path
/TCM_database/2007_3d_all/03252.mol2
Reference
4552
Num Hdonors
1
Drug Likeness
0.575
Num Hacceptors
4
Isomeric Smiles
C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)[C@@](C1)(OC3=O)OC)O
Canonical Smiles
CC1=CC(CC(=C)CCC2CCC3=C(C2(C)C)C(C1)(OC3=O)OC)O
Herb Alias Names
cespitulactone B(1R,3E,5S,10R)-5-Hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one(1R,3E,5S,10R)-5-hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo(8.5.2.013,16)heptadeca-3,13(16)-dien-14-oneCHEMBL383410
Molecular Formula
C21H30O4
Molecular Formula
C21H30O4
Num Rotatable Bonds
1