IngredientID 1578

2alpha-hydroxy-5alpha,10beta,14beta-triacetoxytaxa-4(20),11-diene

C26H38O7

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1578
Core Entity Id: 4943
Source Entity Count: 1
Preferred Name: 2alpha-hydroxy-5alpha,10beta,14beta-triacetoxytaxa-4(20),11-diene
Name En
Pubchem Id: 6325381
Smiles Canonical: CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C)O)OC(=O)C)C)OC(=O)C
Molecular Formula: C26H38O7
Molecular Weight: 462.5830
Inchikey: XRSWXKSZTUARNM-SFPMZPPXSA-N
Inchi: InChI=1S/C26H38O7/c1-13-11-19(32-16(4)28)23-24(30)22-14(2)18(31-15(3)27)9-10-26(22,8)12-20(33-17(5)29)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1
Isomeric Smiles: CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)O)OC(=O)C)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 3.8812
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.3860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

2alpha-Hydroxy-5alpha,10beta,14beta-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2alpha-hydroxy-5alpha,10beta,14beta-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2alpha-hydroxy-5alpha,10beta,14beta-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2alpha-hydroxy-5alpha,10beta,14beta-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

157056-92-3

Role

alias

Source

itcmdb_public

Preferred

Name

157056-92-3

Role

alias

Source

HERB_v2

Preferred

Name

2α-hydroxy-5α,10β,14β-triacetoxytaxa-4(20),11-diene

Role

alias

Source

TCMBank

Preferred

Name

6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)-

Role

alias

Source

HERB_v2

Preferred

Name

6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL246989

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL246989

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001099127

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001099127

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

157056-92-32α-hydroxy-5α,10β,14β-triacetoxytaxa-4(20),11-diene6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)-CHEMBL246989DTXSID001099127

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005284

Npass

NPC261320

Tcmid

1077831281

Pub Chem

6325381

Tcmbank

TCMBANKIN037999

Etcm Ingredient

2alpha-Hydroxy-5alpha,10beta,14beta-triacetoxytaxa-4(20),11-diene

Itcmdb Generated

ITX-INGREDIENT-ED71EB280D53

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H38O7/c1-13-11-19(32-16(4)28)23-24(30)22-14(2)18(31-15(3)27)9-10-26(22,8)12-20(33-17(5)29)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1

Mol Wt

462.5830000000003

Smiles

CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C)O)OC(=O)C)C)OC(=O)C

Mol Log P

3.881200000000003

In Ch Ikey

XRSWXKSZTUARNM-SFPMZPPXSA-N

Mol2 Path

/TCM_database/2003_3d_all/4192.mol2

Reference

662

Num Hdonors

Drug Likeness

0.386

Num Hacceptors

Isomeric Smiles

CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)O)OC(=O)C)C)OC(=O)C

Canonical Smiles

CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C)O)OC(=O)C)C)OC(=O)C

Herb Alias Names

CHEMBL246989DTXSID001099127157056-92-36,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)-

Molecular Weight

462.260

Molecular Formula

C26H38O7

Molecular Formula

C26H38O7

Molecular Formula

C26H38O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.659

Quantitative Estimate Of Drug Likeness（Qed）

0.386