IngredientID 15851

Cyclolaudenol

C31H52O

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Herb: 5Ingredient: 1Target: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15851
Core Entity Id: 20787
Source Entity Count: 1
Preferred Name: Cyclolaudenol
Name En
Pubchem Id: 101729
Smiles Canonical: CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Formula: C31H52O
Molecular Weight: 440.7560
Inchikey: IXHACUTUTOCSJE-HWTFXIFRSA-N
Inchi: InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1
Isomeric Smiles: C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Cas Id: 511-61-5
Ob Score: 39.0450
Mol Logp: 8.4149
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cyclolaudenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyclolaudenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyclolaudenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

cyclolaudenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cyclolaudenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

(24S)-24-methylcycloart-25-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(24S)-24-methylcycloart-25-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

24-Methylcycloartenol

Role

alias

Source

itcmdb_public

Preferred

Name

24-Methylcycloartenol

Role

alias

Source

HERB_v2

Preferred

Name

37A519WW2T

Role

alias

Source

itcmdb_public

Preferred

Name

37A519WW2T

Role

alias

Source

HERB_v2

Preferred

Name

511-61-5

Role

alias

Source

itcmdb_public

Preferred

Name

511-61-5

Role

alias

Source

HERB_v2

Preferred

Name

9,19-Cyclolanost-25-en-3-ol, 24-methyl-, (3.beta.,24S)-

Role

alias

Source

itcmdb_public

Preferred

Name

9,19-Cyclolanost-25-en-3-ol, 24-methyl-, (3.beta.,24S)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL376381

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL376381

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL679913

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL679913

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-37A519WW2T

Role

alias

Source

HERB_v2

Preferred

Name

UNII-37A519WW2T

Role

alias

Source

itcmdb_public

Preferred

Name

水龙骨

Role

TCM_name

Source

TCMBank

Preferred

Name

SHUI LONG GU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Polypody

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol(24S)-24-methylcycloart-25-en-3beta-ol24-Methylcycloartenol37A519WW2T511-61-59,19-Cyclolanost-25-en-3-ol, 24-methyl-, (3.beta.,24S)-CHEMBL376381SCHEMBL679913UNII-37A519WW2T水龙骨SHUI LONG GUJapanese Polypody

Cross References

Trusted external identifiers retained for this final record.

Cas

511-61-5

Herb

HBIN022281

Npass

NPC196358

Tcmid

4502

Tcmsp

MOL009076

Sym Map

SMIT10258

Pub Chem

101729

Tcmbank

TCMBANKIN008543TCMBANKIN055572

Etcm Ingredient

cyclolaudenol

Itcmdb Generated

ITX-INGREDIENT-0B96690DC250ITX-INGREDIENT-7B742EFA5B0B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1

Mol Wt

440.7560000000003

Cas Id

511-61-5

Smiles

CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

Mol Log P

8.414900000000006

Version

v1,v2

In Ch Ikey

IXHACUTUTOCSJE-HWTFXIFRSA-N

Ob Score

39.04539.04541139.04541112

Suppress

Tcm Name

水龙骨

Tcm Name2

SHUI LONG GU

Mol2 Path

/TCM_database/2003_3d_all/1836.mol2

Reference

Num Hdonors

Tcm Name En

Japanese Polypody

Drug Likeness

0.425

Num Hacceptors

Isomeric Smiles

C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C

Molecule Weight

440.83

Canonical Smiles

CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

Herb Alias Names

24-Methylcycloartenol511-61-537A519WW2T(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol(24S)-24-methylcycloart-25-en-3beta-olUNII-37A519WW2TSCHEMBL6799139,19-Cyclolanost-25-en-3-ol, 24-methyl-, (3.beta.,24S)-CHEMBL376381

Molecular Weight

440.400

Molecular Weight

440.74

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Molecular Formula

C31H52O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.799

Quantitative Estimate Of Drug Likeness（Qed）

0.425