IngredientID 24789

Lobelinin

C75H81O42+

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24789
Core Entity Id: 30747
Source Entity Count: 1
Preferred Name: Lobelinin
Name En
Pubchem Id: 132493118
Smiles Canonical: c1([H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[C@]([H])(C([H])([H])[H])O[C@@]([H])(OC4=C([H])c5c(c([H ])c(O[H])c([H])c5O[C@]([H])(O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@]6([H])O[H])O=C4c7c([H])c(O[C@]([H])(O[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c8c([H])c (O[H])c(O[H])c([H])c8[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H])c(O[H])c(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])C([H])([H])OC(=O)\C([H])=C([H])\c%11c([H])c([H]) c(O[H])c(O[H])c%11[H])O%10)c7[H])[C@]2([H])O[H])c([H])c([H])c1O[H]
Molecular Formula: C75H81O42+
Molecular Weight: 1654.4310
Inchikey: NVCAECXZLUOEGI-FCYWZHHNSA-O
Inchi: InChI=1S/C75H80O42/c1-28-69(117-52(86)15-6-29-2-9-33(76)10-3-29)63(97)68(102)71(107-28)106-27-48-58(92)62(96)67(101)75(116-48)112-44-22-35-40(20-34(77)21-41(35)109-72-64(98)59(93)57(91)47(113-72)26-105-53(87)23-49(82)83)108-70(44)32-18-42(110-73-65(99)60(94)55(89)45(114-73)24-103-50(84)13-7-30-4-11-36(78)38(80)16-30)54(88)43(19-32)111-74-66(100)61(95)56(90)46(115-74)25-104-51(85)14-8-31-5-12-37(79)39(81)17-31/h2-22,28,45-48,55-69,71-75,89-102H,23-27H2,1H3,(H7-,76,77,78,79,80,81,82,83,84,85,86,88)/p+1/t28-,45+,46+,47+,48+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69-,71-,72+,73+,74+,75+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)O)OC(=O)C=CC1=CC=C(C=C1)O
Cas Id
Ob Score
Mol Logp: -3.2948
Num H Donors: 22
Num H Acceptors: 40
Num Rotatable Bonds: 27
Drug Likeness: 0.0060
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Lobelinin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lobelinin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lobelinin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lobelinin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lobelinin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

半边莲

Role

TCM_name

Source

TCMBank

Preferred

Name

BAN BIAN LIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese LobeIia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

半边莲BAN BIAN LIANChinese LobeIia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033452

Tcmid

31457

Sym Map

SMIT19313

Pub Chem

132493118

Tcmbank

TCMBANKIN041187

Etcm Ingredient

Lobelinin

Itcmdb Generated

ITX-INGREDIENT-AE97EB7AA763

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C75H80O42/c1-28-69(117-52(86)15-6-29-2-9-33(76)10-3-29)63(97)68(102)71(107-28)106-27-48-58(92)62(96)67(101)75(116-48)112-44-22-35-40(20-34(77)21-41(35)109-72-64(98)59(93)57(91)47(113-72)26-105-53(87)23-49(82)83)108-70(44)32-18-42(110-73-65(99)60(94)55(89)45(114-73)24-103-50(84)13-7-30-4-11-36(78)38(80)16-30)54(88)43(19-32)111-74-66(100)61(95)56(90)46(115-74)25-104-51(85)14-8-31-5-12-37(79)39(81)17-31/h2-22,28,45-48,55-69,71-75,89-102H,23-27H2,1H3,(H7-,76,77,78,79,80,81,82,83,84,85,86,88)/p+1/t28-,45+,46+,47+,48+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69-,71-,72+,73+,74+,75+/m0/s1

Mol Wt

1654.431000000001

Smiles

c1([H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[C@]([H])(C([H])([H])[H])O[C@@]([H])(OC4=C([H])c5c(c([H ])c(O[H])c([H])c5O[C@]([H])(O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@]6([H])O[H])O=C4c7c([H])c(O[C@]([H])(O[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c8c([H])c (O[H])c(O[H])c([H])c8[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H])c(O[H])c(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])C([H])([H])OC(=O)\C([H])=C([H])\c%11c([H])c([H]) c(O[H])c(O[H])c%11[H])O%10)c7[H])[C@]2([H])O[H])c([H])c([H])c1O[H]

Mol Log P

-3.294799999999985

Version

v1,v2

In Ch Ikey

NVCAECXZLUOEGI-FCYWZHHNSA-O

Suppress

Tcm Name

半边莲

Tcm Name2

BAN BIAN LIAN

Mol2 Path

/TCM_database/2003_3d_all/4955.mol2

Reference

Num Hdonors

Tcm Name En

Chinese LobeIia

Drug Likeness

0.006

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)O)OC(=O)C=CC1=CC=C(C=C1)O

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)OC9C(C(C(C(O9)COC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)O)OC(=O)C=CC1=CC=C(C=C1)O

Molecular Weight

1653.420

Molecular Weight

1654.4 g/mol

Molecular Formula

C75H81O42+

Molecular Formula

C75H81O42

Molecular Formula

C75H81O42+

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.000

Quantitative Estimate Of Drug Likeness（Qed）

0.006