Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36398
- Core Entity Id
- 43651
- Source Entity Count
- 1
- Preferred Name
- Verticillatine
- Name En
- Pubchem Id
- 21603991
- Smiles Canonical
- CC1C2COC(C3C2CC4[N+]1(C3CC5=C4NC6=C5C=C(C=C6)O)C)O.[Cl-]
- Molecular Formula
- C25H27NO5
- Molecular Weight
- 421.4930
- Inchikey
- WBNJBVAHRALIOS-HUFWVITFSA-N
- Inchi
- InChI=1S/C25H27NO5/c1-30-22-9-7-18-20-14-17(13-16-4-2-3-11-26(16)20)31-23(28)10-6-15-5-8-21(27)19(12-15)24(18)25(22)29/h5-10,12,16-17,20,27,29H,2-4,11,13-14H2,1H3/b10-6-/t16-,17+,20+/m1/s1
- Isomeric Smiles
- COC1=C(C2=C(C=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4014
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Verticillatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Verticillatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Verticillatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
verticillatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,13Z,17S,19R)-6,9-Dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,13Z,17S,19R)-6,9-Dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10247-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
10247-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Lythran-12-one, 2',6''-dihydroxy-5''-methoxy-, (10alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lythran-12-one, 2',6''-dihydroxy-5''-methoxy-, (10alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1230146
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1230146
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,13Z,17S,19R)-6,9-Dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one10247-54-8Lythran-12-one, 2',6''-dihydroxy-5''-methoxy-, (10alpha)-SCHEMBL1230146
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047863
Npass
NPC298110
Tcmid
22411
Tcm Id
202
Pub Chem
21603991
Tcmbank
TCMBANKIN025320
Etcm Ingredient
Verticillatine
Itcmdb Generated
ITX-INGREDIENT-115A9262169E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H27NO5/c1-30-22-9-7-18-20-14-17(13-16-4-2-3-11-26(16)20)31-23(28)10-6-15-5-8-21(27)19(12-15)24(18)25(22)29/h5-10,12,16-17,20,27,29H,2-4,11,13-14H2,1H3/b10-6-/t16-,17+,20+/m1/s1
Mol Wt
421.4930000000001
Smiles
CC1C2COC(C3C2CC4[N+]1(C3CC5=C4NC6=C5C=C(C=C6)O)C)O.[Cl-]
Mol Log P
4.401400000000006
In Ch Ikey
WBNJBVAHRALIOS-HUFWVITFSA-N
Num Hdonors
2
Drug Likeness
0.665
Num Hacceptors
6
Isomeric Smiles
COC1=C(C2=C(C=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)O
Canonical Smiles
COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)O
Herb Alias Names
10247-54-8(1S,13Z,17S,19R)-6,9-Dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-oneLythran-12-one, 2',6''-dihydroxy-5''-methoxy-, (10alpha)-SCHEMBL1230146
Molecular Weight
341.190
Molecular Weight
0
Molecular Formula
C20H25N2O3+
Molecular Formula
C20H25ClN2O3
Molecular Formula
C25H27NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.981
Quantitative Estimate Of Drug Likeness（Qed）
0.644