IngredientID 3025

31-norlanosterol

C29H48O

Relationship Network

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Ingredient: 1Target: 6Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3025
Core Entity Id: 6550
Source Entity Count: 1
Preferred Name: 31-norlanosterol
Name En
Pubchem Id: 102179328
Smiles Canonical: CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC=C(C)C)C)C
Molecular Formula: C29H48O
Molecular Weight: 412.7020
Inchikey: KLZWTHGLLDRKHD-DQKXXUABSA-N
Inchi: InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21-,22-,23+,26+,27+,28-,29+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C
Cas Id
Ob Score: 42.2046
Mol Logp: 8.0890
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 4
Drug Likeness: 0.4620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

31-Norlanosterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

31-Norlanosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

31-norlanosterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

31-norlanosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

31-norlanosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

31-norlanosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-((2R)-6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

51013-77-5

Role

alias

Source

HERB_v2

Preferred

Name

51013-77-5

Role

alias

Source

itcmdb_public

Preferred

Name

84ZJ7MQR7B

Role

alias

Source

itcmdb_public

Preferred

Name

84ZJ7MQR7B

Role

alias

Source

HERB_v2

Preferred

Name

CHOLESTA-8,24-DIEN-3-OL, 4,14-DIMETHYL-, (3.BETA.,4.BETA.,5.ALPHA.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cholesta-8,24-dien-3-ol, 4,14-dimethyl-, (3beta,4beta,5alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

UNII-84ZJ7MQR7B

Role

alias

Source

HERB_v2

Preferred

Name

UNII-84ZJ7MQR7B

Role

alias

Source

itcmdb_public

Preferred

Name

29-norlanosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-demethyllanosterol

Role

alias

Source

HERB_v2

Preferred

Name

4alpha,14alpha-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

4alpha,14alpha-dimethylzymosterol

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL5094136

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-((2R)-6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-ol(3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol51013-77-584ZJ7MQR7BCHOLESTA-8,24-DIEN-3-OL, 4,14-DIMETHYL-, (3.BETA.,4.BETA.,5.ALPHA.)-Cholesta-8,24-dien-3-ol, 4,14-dimethyl-, (3beta,4beta,5alpha)-UNII-84ZJ7MQR7B29-norlanosterol4-demethyllanosterol4alpha,14alpha-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol4alpha,14alpha-dimethylzymosterolCHEMBL5094136

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006987HBIN005102

Npass

NPC73428

Tcmid

15764

Tcmsp

MOL009634

Sym Map

SMIT10734

Pub Chem

10217932815101557

Tcmbank

TCMBANKIN034112TCMBANKIN043675

Etcm Ingredient

31-norlanosterol

Itcmdb Generated

ITX-INGREDIENT-E0A8AADEF235

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21-,22-,23+,26+,27+,28-,29+/m1/s1

Mol Wt

412.7020000000002

Smiles

CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC=C(C)C)C)C

Mol Log P

8.08900000000001

Version

v1,v2

In Ch Ikey

KLZWTHGLLDRKHD-DQKXXUABSA-N

Ob Score

42.2046205542.20462142.205

Suppress

Mol2 Path

/TCM_database/2007_3d_all/15773.mol2

Reference

2730

Num Hdonors

Drug Likeness

0.462

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C

Molecule Weight

412.77

Canonical Smiles

CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC=C(C)C)C)C

Herb Alias Names

84ZJ7MQR7BUNII-84ZJ7MQR7B51013-77-5Cholesta-8,24-dien-3-ol, 4,14-dimethyl-, (3beta,4beta,5alpha)-CHOLESTA-8,24-DIEN-3-OL, 4,14-DIMETHYL-, (3.BETA.,4.BETA.,5.ALPHA.)-(3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-((2R)-6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-ol(3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Molecular Weight

412.370

Molecular Weight

412.7 g/mol

Molecular Formula

C29H48O

Molecular Formula

C29H48O

Molecular Formula

C29H48O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.039

Quantitative Estimate Of Drug Likeness（Qed）

0.462