Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 7Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13406
- Core Entity Id
- 18070
- Source Entity Count
- 1
- Preferred Name
- Calanolide b
- Name En
- Pubchem Id
- 65008
- Smiles Canonical
- CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O
- Molecular Formula
- C22H26O5
- Molecular Weight
- 370.4450
- Inchikey
- NIDRYBLTWYFCFV-SEDUGSJDSA-N
- Inchi
- InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m1/s1
- Isomeric Smiles
- CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@@H]([C@@H]([C@H](O4)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3801
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calanolide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calanolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calanolide b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Calanolide B
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Calanolide B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
142632-33-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
142632-33-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2',3'-h]chromene-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3'-h]chromene-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9389
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9389
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL7121
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL7121
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC675450
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC675450
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL212038
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL212038
Role
alias
Source
HERB_v2
Preferred
No
Name
Calanolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calanolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Calanolide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
142632-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65552
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL267447
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-675451
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC650886
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC675451
Role
alias
Source
HERB_v2
Preferred
No
Name
S5A9TQN46W
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Calanolide B(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one142632-33-52',3'-h]chromene-2-oneCCRIS 9389CHEMBL7121NSC675450SCHEMBL212038Calanolide a(+)-Calanolide A142632-32-4CHEBI:65552CHEMBL267447NSC-675451NSC650886NSC675451S5A9TQN46W
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019333HBIN019332
Npass
NPC241165NPC205797
Tcm Id
10308103091190811909
Pub Chem
6500864972
Tcmbank
TCMBANKIN017009TCMBANKIN029668
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m1/s1
Mol Wt
370.4450000000001
Smiles
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O
Mol Log P
4.380100000000005
In Ch Ikey
NIDRYBLTWYFCFV-SEDUGSJDSA-N
Num Hdonors
1
Drug Likeness
0.795
Num Hacceptors
5
Isomeric Smiles
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@@H]([C@@H]([C@H](O4)C)C)O
Canonical Smiles
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O
Herb Alias Names
(+)-Calanolide B142632-33-5NSC675450(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one2',3'-h]chromene-2-oneCCRIS 9389NSC 675450CHEMBL7121SCHEMBL212038
Molecular Weight
370.4 g/mol
Molecular Formula
C22H26O5
Molecular Formula
C22H26O5
Num Rotatable Bonds
2