IngredientID 7735

Phellochin

C31H52O4

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7735
Core Entity Id: 11778
Source Entity Count: 1
Preferred Name: Phellochin
Name En
Pubchem Id: 129316600
Smiles Canonical: CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Formula: C31H52O4
Molecular Weight: 488.7530
Inchikey: OCURJKDUYAFAQG-FLLJKNBJSA-N
Inchi: InChI=1S/C31H52O4/c1-19(18-23(32)26(34)28(4,5)35-9)20-12-16-31(8)22-10-11-24-27(2,3)25(33)14-15-29(24,6)21(22)13-17-30(20,31)7/h10,19-21,23-24,26,32,34H,11-18H2,1-9H3/t19-,20+,21-,23+,24?,26-,29+,30-,31+/m0/s1
Isomeric Smiles: C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C
Cas Id: 115334-04-8
Ob Score: 35.4120
Mol Logp: 6.3337
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 6
Drug Likeness: 0.4290
Polar Surface Area: 66.8000
Molecular Volume
Alogp

Names

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

Name

Phellochin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Phellochin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Phellochin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Phellochin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tirucall-7-ene-3,23,24,25-tetrol; (3beta,23r,24s)-form,3-ketone,25-me ether

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tirucall-7-ene-3,23,24,25-tetrol; (3beta,23r,24s)-form,3-ketone,25-me ether

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

phellochin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

phellochin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(23R,24S)-23,24-Dihydroxy-25-methoxy-5alpha-tirucall-7-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(23R,24S)-23,24-Dihydroxy-25-methoxy-5alpha-tirucall-7-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(5R,9R,10R,13S,14S,17S)-17-[(2S,4R,5S)-4,5-Dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(5R,9R,10R,13S,14S,17S)-17-[(2S,4R,5S)-4,5-Dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(9R,10R,13S,14S,17R)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(9R,10R,13S,14S,17R)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

115334-04-8

Role

alias

Source

HERB_v2

Preferred

Name

115334-04-8

Role

alias

Source

itcmdb_public

Preferred

Name

23,24-Dihydroxy-25-methoxylanost-7-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

23,24-Dihydroxy-25-methoxylanost-7-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

24,25-Deepoxy-24-hydroxy-25-methoxyniloticin

Role

alias

Source

itcmdb_public

Preferred

Name

24,25-Deepoxy-24-hydroxy-25-methoxyniloticin

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50921675

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50921675

Role

alias

Source

HERB_v2

Preferred

Name

F92884

Role

alias

Source

itcmdb_public

Preferred

Name

F92884

Role

alias

Source

HERB_v2

Preferred

Name

Lanost-7-en-3-one, 23,24-dihydroxy-25-methoxy-, (13alpha,14beta,17alpha,20S,23R,24S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Lanost-7-en-3-one, 23,24-dihydroxy-25-methoxy-, (13alpha,14beta,17alpha,20S,23R,24S)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Tirucall-7-ene-3,23,24,25-tetrol; (3beta,23r,24s)-form,3-ketone,25-me ether(23R,24S)-23,24-Dihydroxy-25-methoxy-5alpha-tirucall-7-en-3-one(5R,9R,10R,13S,14S,17S)-17-[(2S,4R,5S)-4,5-Dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one(9R,10R,13S,14S,17R)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one115334-04-823,24-Dihydroxy-25-methoxylanost-7-en-3-one24,25-Deepoxy-24-hydroxy-25-methoxyniloticinDTXSID50921675F92884Lanost-7-en-3-one, 23,24-dihydroxy-25-methoxy-, (13alpha,14beta,17alpha,20S,23R,24S)-

Cross References

Trusted external identifiers retained for this final record.

Cas

115334-04-8

Herb

HBIN039438HBIN046484

Tcmid

32645

Tcmsp

MOL006413

Sym Map

SMIT08033

Tcm Id

472

Pub Chem

129316600140215391402154114615652318929091895450

Tcmbank

TCMBANKIN036495

Etcm Ingredient

phellochin

Itcmdb Generated

ITX-INGREDIENT-03DC773228F9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H52O4/c1-19(18-23(32)26(34)28(4,5)35-9)20-12-16-31(8)22-10-11-24-27(2,3)25(33)14-15-29(24,6)21(22)13-17-30(20,31)7/h10,19-21,23-24,26,32,34H,11-18H2,1-9H3/t19-,20+,21-,23+,24?,26-,29+,30-,31+/m0/s1

Mol Wt

488.7530000000004

Cas Id

115334-04-8

Smiles

CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

Mol Log P

6.333700000000008

Version

v1,v2

In Ch Ikey

OCURJKDUYAFAQG-RLXWAGRASA-N

Ob Score

35.4119628635.41196335.412

Suppress

Num Hdonors

Drug Likeness

0.429

Num Hacceptors

Isomeric Smiles

C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C

Molecule Weight

488.83

Canonical Smiles

CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

Herb Alias Names

115334-04-8(9R,10R,13S,14S,17R)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one(5R,9R,10R,13S,14S,17S)-17-[(2S,4R,5S)-4,5-Dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one(23R,24S)-23,24-Dihydroxy-25-methoxy-5alpha-tirucall-7-en-3-one24,25-Deepoxy-24-hydroxy-25-methoxyniloticinDTXSID50921675F9288423,24-Dihydroxy-25-methoxylanost-7-en-3-oneLanost-7-en-3-one, 23,24-dihydroxy-25-methoxy-, (13alpha,14beta,17alpha,20S,23R,24S)-

Molecular Weight

488.390

Molecular Weight

488.74

Molecular Formula

C31H52O4

Molecular Formula

C31H52O4

Molecular Formula

C31H52O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.521

Quantitative Estimate Of Drug Likeness（Qed）

0.429